Dr Claudio Cazorla Silva

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Claudio Cazorla is an ARC Future Fellow/Senior Lecturer in the School of Materials Science and Engineering. His research expertise is built on the application and development of quantum computational techniques for the prediction and understanding of physical and chemical phenomena occurring in crystals, liquids, and surfaces.

Particularly, his work is related to the fields of Materials Science and Computational Condensed Matter Physics. There are several open Ph.D. positions in the area of Materials Modelling in Claudio Cazorla's research group: interested students please send a (i) detailed CV, (ii) copy of transcripts, (iii) motivation letter, and (iv) at least one reference letter to c.cazorla@unsw.edu.au. For more information on this exciting research opportunity, visit: http://claudiocazorla.com/

E-mail

c.cazorla@unsw.edu.au

Book Chapters | 2023

Cazorla C, 2023, 'First-principles-based simulation of the electrocaloric effect', in The Electrocaloric Effect: Materials and Applications, pp. 63 - 91, http://dx.doi.org/10.1016/B978-0-12-821647-7.00004-9
Journal articles | 2023

Cazorla C; Stengel M; Íñiguez J; Rurali R, 2023, 'Giant multiphononic effects in a perovskite oxide', npj Computational Materials, 9, http://dx.doi.org/10.1038/s41524-023-01057-w

Journal articles | 2023

De Koning M; Cai W; Cazorla C; Boronat J, 2023, 'Absence of Off-Diagonal Long-Range Order in hcp He 4 Dislocation Cores', Physical Review Letters, 130, http://dx.doi.org/10.1103/PhysRevLett.130.016001

Journal articles | 2023

Hopkins J; Fidanovski K; Travaglini L; Ta D; Hook J; Wagner P; Wagner K; Lauto A; Cazorla C; Officer D; Mawad D, 2023, 'Erratum: A Phosphonated Poly(ethylenedioxythiophene) Derivative with Low Oxidation Potential for Energy-Efficient Bioelectronic Devices (Chemistry of Materials (2022) 34:1 (140-151) DOI: 10.1021/acs.chemmater.1c02936)', Chemistry of Materials, 35, pp. 4882, http://dx.doi.org/10.1021/acs.chemmater.3c01178

Journal articles | 2023

Hopkins J; Ta D; Lauto A; Baker C; Daniels J; Wagner P; Wagner KK; Kirby N; Cazorla C; Officer DL; Mawad D, 2023, 'Impact of Side Chain Extension on the Morphology and Electrochemistry of Phosphonated Poly(Ethylenedioxythiophene) Derivatives', Advanced Materials Technologies, http://dx.doi.org/10.1002/admt.202300777

Journal articles | 2023

Jiang Y; Toe CY; Mofarah SS; Cazorla C; Chang SLY; Yin Y; Zhang Q; Lim S; Yao Y; Tian R; Wang Y; Zaman T; Arandiyan H; Andersson GG; Scott J; Koshy P; Wang D; Sorrell CC, 2023, 'Efficient Cocatalyst-Free Piezo-Photocatalytic Hydrogen Evolution of Defective BaTiO3-x Nanoparticles from Seawater', ACS Sustainable Chemistry and Engineering, 11, pp. 3370 - 3389, http://dx.doi.org/10.1021/acssuschemeng.2c06573

Journal articles | 2023

Kim D; Yun JS; Sagotra A; Mattoni A; Sharma P; Kim J; Lee DS; Lim S; O'Reilly P; Brinkman L; Green MA; Huang S; Ho-Baillie A; Cazorla C; Seidel J, 2023, 'Charge carrier transport properties of twin domains in halide perovskites', Journal of Materials Chemistry A, 11, pp. 16743 - 16754, http://dx.doi.org/10.1039/d3ta02565a

Journal articles | 2023

Liu C; Errea I; Ding C; Pickard C; Conway LJ; Monserrat B; Fang YW; Lu Q; Sun J; Boronat J; Cazorla C, 2023, 'Excitonic insulator to superconductor phase transition in ultra-compressed helium', Nature Communications, 14, pp. 4458, http://dx.doi.org/10.1038/s41467-023-40240-x

Journal articles | 2023

López C; Emperador A; Saucedo E; Rurali R; Cazorla C, 2023, 'Universal ion-transport descriptors and classes of inorganic solid-state electrolytes', Materials Horizons, 10, pp. 1757 - 1768, http://dx.doi.org/10.1039/d2mh01516a

Journal articles | 2023

Menéndez C; Rurali R; Cazorla C, 2023, 'Colossal room-temperature electrocaloric strength aided by hydrostatic pressure in lead-free multiferroic solid solutions', Physical Chemistry Chemical Physics, 25, pp. 17450 - 17459, http://dx.doi.org/10.1039/d3cp02318d

Journal articles | 2023

Valenti S; Cazorla C; Romanini M; Tamarit JL; Macovez R, 2023, 'Eutectic Mixture Formation and Relaxation Dynamics of Coamorphous Mixtures of Two Benzodiazepine Drugs', Pharmaceutics, 15, http://dx.doi.org/10.3390/pharmaceutics15010196

Journal articles | 2023

Xu Z; Ji T; Zhang S; Guan P; Elliott J; Wan T; Cazorla C; Chu D, 2023, 'The cationic interstitials induced resistive switching: a case study on Mn-doped SnO2', Materials Science and Technology (United Kingdom), 39, pp. 1180 - 1186, http://dx.doi.org/10.1080/02670836.2022.2163533

Journal articles | 2023

Zhu R; Zhu Y; Hu L; Guan P; Su D; Zhang S; Liu C; Feng Z; Hu G; Chen F; Wan T; Guan X; Wu T; Joshi R; Li M; Cazorla C; Lu Y; Han Z; Xu H; Chu D, 2023, 'Lab free protein-based moisture electric generators with a high electric output', Energy and Environmental Science, http://dx.doi.org/10.1039/d3ee00770g

Journal articles | 2022

Cazorla C; Rurali R, 2022, 'Dynamical tuning of the thermal conductivity via magnetophononic effects', Physical Review B, 105, http://dx.doi.org/10.1103/PhysRevB.105.104401

Journal articles | 2022

Guan P; Zhu Y; Li M; Zeng T; Li X; Tian R; Sharma N; Xu Z; Wan T; Hu L; Liu Y; Cazorla C; Chu D, 2022, 'Enhancing cyclic and in-air stability of Ni-Rich cathodes through perovskite oxide surface coating', Journal of Colloid and Interface Science, 628, pp. 407 - 418, http://dx.doi.org/10.1016/j.jcis.2022.08.061

Journal articles | 2022

Guo J; Sun J; Hu L; Fang S; Ling X; Zhang X; Wang Y; Huang H; Han C; Cazorla C; Yang Y; Chu D; Wu T; Yuan J; Ma W, 2022, 'Indigo: A Natural Molecular Passivator for Efficient Perovskite Solar Cells', Advanced Energy Materials, 12, http://dx.doi.org/10.1002/aenm.202200537

Journal articles | 2022

Guo J; Sun J; Hu L; Fang S; Ling X; Zhang X; Wang Y; Huang H; Han C; Zhou Z; Cazorla C; Yang Y; Chu D; Wu T; Yuan J; Ma W, 2022, 'Correction to: Indigo: A Natural Molecular Passivator for Efficient Perovskite Solar Cells (Advanced Energy Materials, (2022), 12, 22, (2200537), 10.1002/aenm.202200537)', Advanced Energy Materials, 12, http://dx.doi.org/10.1002/aenm.202202288

Journal articles | 2022

Han C; Wang Y; Yuan J; Sun J; Zhang X; Cazorla C; Wu X; Wu Z; Shi J; Guo J; Huang H; Hu L; Liu X; Woo HY; Yuan J; Ma W, 2022, 'Tailoring Phase Alignment and Interfaces via Polyelectrolyte Anchoring Enables Large-Area 2D Perovskite Solar Cells', Angewandte Chemie - International Edition, 61, http://dx.doi.org/10.1002/anie.202205111

Journal articles | 2022

Hopkins J; Fidanovski K; Travaglini L; Ta D; Hook J; Wagner P; Wagner K; Lauto A; Cazorla C; Officer D; Mawad D, 2022, 'A Phosphonated Poly(ethylenedioxythiophene) Derivative with Low Oxidation Potential for Energy-Efficient Bioelectronic Devices', Chemistry of Materials, 34, pp. 140 - 151, http://dx.doi.org/10.1021/acs.chemmater.1c02936

Journal articles | 2022

Hu L; Duan L; Yao Y; Chen W; Zhou Z; Cazorla C; Lin CH; Guan X; Geng X; Wang F; Wan T; Wu S; Cheong S; Tilley RD; Liu S; Yuan J; Chu D; Wu T; Huang S, 2022, 'Quantum Dot Passivation of Halide Perovskite Films with Reduced Defects, Suppressed Phase Segregation, and Enhanced Stability', Advanced Science, 9, pp. e2102258, http://dx.doi.org/10.1002/advs.202102258

Journal articles | 2022

Hu L; Guan X; Wan T; Lin CH; Liu S; Zhu R; Chen W; Yao Y; Huang CY; Yuan L; Shahrokhi S; Chu D; Cazorla C; Chen J; Yang J; Yi J; Huang S; Wu T, 2022, 'Valence-Regulated Metal Doping of Mixed-Halide Perovskites to Modulate Phase Segregation and Solar Cell Performance', ACS Energy Letters, 7, pp. 4150 - 4160, http://dx.doi.org/10.1021/acsenergylett.2c02040

Journal articles | 2022

Hu L; Li Q; Yao Y; Zeng Q; Zhou Z; Cazorla C; Wan T; Guan X; Huang JK; Lin CH; Li M; Cheong S; Tilley RD; Chu D; Yuan J; Huang S; Wu T; Liu F, 2022, 'Perovskite Quantum Dot Solar Cells Fabricated from Recycled Lead-Acid Battery Waste', ACS Materials Letters, 4, pp. 120 - 127, http://dx.doi.org/10.1021/acsmaterialslett.1c00592

Journal articles | 2022

Hu S; Han W; Li X; Ye M; Lu Y; Jin C; Liu Q; Wang J; He J; Cazorla C; Zhu Y; Chen L, 2022, 'Converting Brownmillerite to Alternate Layers of Oxygen-Deficient and Conductive Nano-Sheets with Enhanced Thermoelectric Properties', Advanced Energy Materials, 12, http://dx.doi.org/10.1002/aenm.202201469

Journal articles | 2022

Krivchikov AI; Jeżowski A; Szewczyk D; Korolyuk OA; Romantsova OO; Buravtseva LM; Cazorla C; Tamarit JL, 2022, 'Role of Optical Phonons and Anharmonicity in the Appearance of the Heat Capacity Boson Peak-like Anomaly in Fully Ordered Molecular Crystals', Journal of Physical Chemistry Letters, 13, pp. 5061 - 5067, http://dx.doi.org/10.1021/acs.jpclett.2c01224

Journal articles | 2022

Lawrence RA; Ramasse QM; Holsgrove KM; Sando D; Cazorla C; Valanoor N; Arredondo MA, 2022, 'Effects of Multiple Local Environments on Electron Energy Loss Spectra of Epitaxial Perovskite Interfaces', Journal of Physical Chemistry C, 126, pp. 21453 - 21466, http://dx.doi.org/10.1021/acs.jpcc.2c06879

Journal articles | 2022

Li M; Zhou Z; Hu L; Wang S; Zhou Y; Zhu R; Chu X; Vinu A; Wan T; Cazorla C; Yi J; Chu D, 2022, 'Hydrazine Hydrate Intercalated 1T-Dominant MoS2with Superior Ambient Stability for Highly Efficient Electrocatalytic Applications', ACS Applied Materials and Interfaces, 14, pp. 16338 - 16347, http://dx.doi.org/10.1021/acsami.2c02675

Journal articles | 2022

Liu Z; Wang B; Cazorla C, 2022, 'Strain Engineering of Two-Dimensional Piezophotocatalytic Materials for Improved Hydrogen Evolution Reaction', ACS Sustainable Chemistry and Engineering, 10, pp. 16924 - 16934, http://dx.doi.org/10.1021/acssuschemeng.2c05838

Journal articles | 2022

Liu Z; Wang B; Chu D; Cazorla C, 2022, 'First-principles high-throughput screening of bulk piezo-photocatalytic materials for sunlight-driven hydrogen production', Journal of Materials Chemistry A, 10, pp. 18132 - 18146, http://dx.doi.org/10.1039/d2ta05941j

Journal articles | 2022

Seyfouri MM; Zhang D; Menéndez C; Sando D; Zhang Q; Cazorla C; Seidel J; Wang D, 2022, 'Engineering Photoresponse in Epitaxial BiFe0.5Cr0.5O3Thin Films through Structural Distortion', Journal of Physical Chemistry C, 126, pp. 14329 - 14338, http://dx.doi.org/10.1021/acs.jpcc.2c04297

Journal articles | 2022

Shahrokhi S; Dubajic M; Dai ZZ; Bhattacharyya S; Mole RA; Rule KC; Bhadbhade M; Tian R; Mussakhanuly N; Guan X; Yin Y; Nielsen MP; Hu L; Lin CH; Chang SLY; Wang D; Kabakova IV; Conibeer G; Bremner S; Li XG; Cazorla C; Wu T, 2022, 'Anomalous Structural Evolution and Glassy Lattice in Mixed-Halide Hybrid Perovskites', Small, 18, pp. e2200847, http://dx.doi.org/10.1002/smll.202200847

Journal articles | 2022

Wang Y; Duan C; Zhang X; Sun J; Ling X; Shi J; Hu L; Zhou Z; Wu X; Han W; Liu X; Cazorla C; Chu D; Huang S; Wu T; Yuan J; Ma W, 2022, 'Electroluminescent Solar Cells Based on CsPbI3 Perovskite Quantum Dots', Advanced Functional Materials, 32, http://dx.doi.org/10.1002/adfm.202108615

Journal articles | 2022

Zang Y; Di C; Geng Z; Yan X; Ji D; Zheng N; Jiang X; Fu H; Wang J; Guo W; Sun H; Han L; Zhou Y; Gu Z; Kong D; Aramberri H; Cazorla C; Íñiguez J; Rurali R; Chen L; Zhou J; Wu D; Lu M; Nie Y; Chen Y; Pan X, 2022, 'Giant Thermal Transport Tuning at a Metal/Ferroelectric Interface', Advanced Materials, 34, http://dx.doi.org/10.1002/adma.202105778

Journal articles | 2022

Zhou Y; Zhou Z; Hu L; Tian R; Wang Y; Arandiyan H; Chen F; Li M; Wan T; Han Z; Ma Z; Lu X; Cazorla C; Wu T; Chu D, 2022, 'A facile approach to tailor electrocatalytic properties of MnO2 through tuning phase transition, surface morphology and band structure', Chemical Engineering Journal, 438, pp. 135561 - 135561, http://dx.doi.org/10.1016/j.cej.2022.135561

Journal articles | 2022

Zhou Z; Chu D; Gao B; Momma T; Tateyama Y; Cazorla C, 2022, 'Tuning the Electronic, Ion Transport, and Stability Properties of Li-rich Manganese-based Oxide Materials with Oxide Perovskite Coatings: A First-Principles Computational Study', ACS Applied Materials and Interfaces, 14, pp. 37009 - 37018, http://dx.doi.org/10.1021/acsami.2c07560

Journal articles | 2022

Zhu R; Zhu Y; Chen F; Patterson R; Zhou Y; Wan T; Hu L; Wu T; Joshi R; Li M; Cazorla C; Lu Y; Han Z; Chu D, 2022, 'Boosting moisture induced electricity generation from graphene oxide through engineering oxygen-based functional groups', Nano Energy, 94, pp. 106942 - 106942, http://dx.doi.org/10.1016/j.nanoen.2022.106942

Journal articles | 2021

Aramberri H; Cazorla C; Stengel M; Íñiguez J, 2021, 'On the possibility that PbZrO3 not be antiferroelectric', npj Computational Materials, 7, http://dx.doi.org/10.1038/s41524-021-00671-w

Journal articles | 2021

Arandiyan H; Mofarah SS; Wang Y; Cazorla C; Jampaiah D; Garbrecht M; Wilson K; Lee AF; Zhao C; Maschmeyer T, 2021, 'Cover Feature: Impact of Surface Defects on LaNiO₃ Perovskite Electrocatalysts for the Oxygen Evolution Reaction (Chem. Eur. J. 58/2021)', Chemistry – A European Journal, 27, pp. 14355 - 14355, http://dx.doi.org/10.1002/chem.202103535

Journal articles | 2021

Arandiyan H; Mofarah SS; Wang Y; Cazorla C; Jampaiah D; Garbrecht M; Wilson K; Lee AF; Zhao C; Maschmeyer T, 2021, 'Impact of Surface Defects on LaNiO3 Perovskite Electrocatalysts for the Oxygen Evolution Reaction', Chemistry - A European Journal, 27, pp. 14418 - 14426, http://dx.doi.org/10.1002/chem.202102672

Journal articles | 2021

Dash S; Pradhan DK; Kumari S; Ravikant ; Rahaman MM; Cazorla C; Brajesh K; Kumar A; Thomas R; Rack PD; Pradhan DK, 2021, 'Enhanced ferroelectric and piezoelectric properties of BCT-BZT at the morphotropic phase boundary driven by the coexistence of phases with different symmetries', Physical Review B, 104, http://dx.doi.org/10.1103/PhysRevB.104.224105

Journal articles | 2021

Hu S; Zhu Y; Han W; Li X; Ji Y; Ye M; Jin C; Liu Q; Hu S; Wang J; Wang J; He J; Cazorla C; Chen L, 2021, 'High-Conductive Protonated Layered Oxides from H2O Vapor-Annealed Brownmillerites', Advanced Materials, 33, http://dx.doi.org/10.1002/adma.202104623

Journal articles | 2021

Khayyam Nekouei R; S. Mofarah S; Maroufi S; Cazorla C; O'Mullane AP; Yao Y; Lim S; Tricoli A; Sahajwalla V, 2021, 'Self-adhesive flexible patches of oxide heterojunctions with tailored band alignments for electrocatalytic H2O2generation', Journal of Materials Chemistry A, 9, pp. 26727 - 26740, http://dx.doi.org/10.1039/d1ta06473h

Journal articles | 2021

Liu Z; Wang B; Cazorla C, 2021, 'Mechanical and electronic properties of CeO2 under uniaxial tensile loading: A DFT study', Materialia, 15, http://dx.doi.org/10.1016/j.mtla.2021.101050

Journal articles | 2021

MacHado P; Canõ I; Menéndez C; Cazorla C; Tan H; Fina I; Campoy-Quiles M; Escudero C; Tallarida M; Coll M, 2021, 'Enhancement of phase stability and optoelectronic performance of BiFeO3thin films: Via cation co-substitution', Journal of Materials Chemistry C, 9, pp. 330 - 339, http://dx.doi.org/10.1039/d0tc04304d

Journal articles | 2021

Maroufi S; Khayyam Nekouei R; S. Mofarah S; O'Mullane AP; Yao Y; Lim S; Cazorla C; Sahajwalla V, 2021, 'Anionic Intercalation: Transparent and Flexible Mn₁₋_x₋_y(Ce_xLa_y)O_2−δ Ultrathin‐Film Device for Highly‐Stable Pseudocapacitance Application (Adv. Funct. Mater. 30/2021)', Advanced Functional Materials, 31, pp. 2170221 - 2170221, http://dx.doi.org/10.1002/adfm.202170221

Journal articles | 2021

Maroufi S; Khayyam Nekouei R; S. Mofarah S; O'Mullane AP; Yao Y; Lim S; Cazorla C; Sahajwalla V, 2021, 'Transparent and Flexible Mn1−x−y(CexLay)O2−δ Ultrathin-Film Device for Highly-Stable Pseudocapacitance Application', Advanced Functional Materials, 31, http://dx.doi.org/10.1002/adfm.202100880

Journal articles | 2021

Miyazaki Y; Nakano M; Krivchikov AI; Koroyuk OA; Gebbia JF; Cazorla C; Tamarit JL, 2021, 'Low-Temperature Heat Capacity Anomalies in Ordered and Disordered Phases of Normal and Deuterated Thiophene', Journal of Physical Chemistry Letters, 12, pp. 2112 - 2117, http://dx.doi.org/10.1021/acs.jpclett.1c00289

Journal articles | 2021

Mofarah SS; Schreck L; Cazorla C; Zheng X; Adabifiroozjaei E; Tsounis C; Scott J; Shahmiri R; Yao Y; Abbasi R; Wang Y; Arandiyan H; Sheppard L; Wong V; Doustkhah E; Koshy P; Sorrell CC, 2021, 'Highly catalytically active CeO2-: X-based heterojunction nanostructures with mixed micro/meso-porous architectures', Nanoscale, 13, pp. 6764 - 6771, http://dx.doi.org/10.1039/d0nr08097g

Journal articles | 2021

Nazrul Islam SMK; Mayank P; Ouyang Y; Chen J; Sagotra AK; Li M; Cortie MB; Mole R; Cazorla C; Yu D; Wang X; Robinson RA; Cortie DL, 2021, 'Copper diffusion rates and hopping pathways in superionic Cu2Se', Acta Materialia, 215, http://dx.doi.org/10.1016/j.actamat.2021.117026

Journal articles | 2021

Saqib H; Rahman S; Zhao Y; Cazorla C; Errandonea D; Susilo R; Zhuang Y; Huang Y; Chen B; Dai N, 2021, 'Evolution of Structural and Electronic Properties of TiSe2under High Pressure', Journal of Physical Chemistry Letters, 12, pp. 9859 - 9867, http://dx.doi.org/10.1021/acs.jpclett.1c02492

Journal articles | 2021

Sau K; Ikeshoji T; Takagi S; Orimo S; Errandonea D; Chu D; Cazorla C, 2021, 'Colossal barocaloric effects in the complex hydride Li$$_{2}$$B$$_{12}$$H$$_{12}$$', Scientific Reports, 11, pp. 11915, http://dx.doi.org/10.1038/s41598-021-91123-4

Journal articles | 2021

Szewczyk D; Gebbia JF; Jeżowski A; Krivchikov AI; Guidi T; Cazorla C; Tamarit JL, 2021, 'Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures', Scientific Reports, 11, http://dx.doi.org/10.1038/s41598-021-97973-2

Journal articles | 2021

Travaglini L; Micolich AP; Cazorla C; Zeglio E; Lauto A; Mawad D, 2021, 'Single-Material OECT-Based Flexible Complementary Circuits Featuring Polyaniline in Both Conducting Channels', Advanced Functional Materials, 31, pp. 2007205 - 2007205, http://dx.doi.org/10.1002/adfm.202007205

Journal articles | 2021

Xu Y; Mofarah SS; Mehmood R; Cazorla C; Koshy P; Sorrell CC, 2021, 'Design strategies for ceria nanomaterials: Untangling key mechanistic concepts', Materials Horizons, 8, pp. 102 - 123, http://dx.doi.org/10.1039/d0mh00654h

Journal articles | 2021

Zhang X; Fan J; Lu X; Han Z; Cazorla C; Hu L; Wu T; Chu D, 2021, 'Bridging NiCo layered double hydroxides and Ni3S2 for bifunctional electrocatalysts: the role of vertical graphene', Chemical Engineering Journal, pp. 129048, http://dx.doi.org/10.1016/j.cej.2021.129048

Journal articles | 2021

Zhang X; Fan J; Lu X; Han Z; Cazorla C; Hu L; Wu T; Chu D, 2021, 'Corrigendum to “Bridging NiCo layered double hydroxides and Ni3S2 for bifunctional electrocatalysts: The role of vertical graphene” [Chem. Eng. J. 415 (2021) 129048](S1385894721006392)(10.1016/j.cej.2021.129048)', Chemical Engineering Journal, 418, pp. 129448 - 129448, http://dx.doi.org/10.1016/j.cej.2021.129448

Journal articles | 2021

Zheng X; Mofarah SS; Cazorla C; Daiyan R; Esmailpour AA; Scott J; Yao Y; Lim S; Wong V; Chen EY; Arandiyan H; Koshy P; Sorrell CC, 2021, 'Decoupling the Impacts of Engineering Defects and Band Gap Alignment Mechanism on the Catalytic Performance of Holey 2D CeO2−x-Based Heterojunctions', Advanced Functional Materials, 31, pp. 2103171 - 2103171, http://dx.doi.org/10.1002/adfm.202103171

Journal articles | 2021

Zheng X; Mofarah SS; Cen A; Cazorla C; Haque E; Chen EY; Atanacio AJ; Manohar M; Vutukuri C; Abraham JL; Koshy P; Sorrell CC, 2021, 'Role of Oxygen Vacancy Ordering and Channel Formation in Tuning Intercalation Pseudocapacitance in Mo Single-Ion-Implanted CeO2–x Nanoflakes', ACS Applied Materials and Interfaces, 13, pp. 59820 - 59833, http://dx.doi.org/10.1021/acsami.1c14484

Journal articles | 2021

Zhou Z; Chu D; Cazorla C, 2021, 'Ab initio description of oxygen vacancies in epitaxially strained $$\hbox {SrTiO}_{{3}}$$at finite temperatures', Scientific Reports, 11, pp. 11499, http://dx.doi.org/10.1038/s41598-021-91018-4

Journal articles | 2020

Anzellini S; Errandonea D; Cazorla C; MacLeod S; Monteseguro V; Boccato S; Bandiello E; Anichtchenko DD; Popescu C; Beavers CM, 2020, 'Author Correction: Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell (Scientific Reports, (2019), 9, 1, (14459), 10.1038/s41598-019-51037-8)', Scientific Reports, 10, http://dx.doi.org/10.1038/s41598-020-63865-0

Journal articles | 2020

Bahmanrokh G; Cazorla C; Mofarah SS; Shahmiri R; Yao Y; Ismail I; Chen WF; Koshy P; Sorrell CC, 2020, 'Band gap engineering of Ce-doped anatase TiO2 through solid solubility mechanisms and new defect equilibria formalism', Nanoscale, 12, pp. 4916 - 4934, http://dx.doi.org/10.1039/c9nr08604h

Journal articles | 2020

Haque E; Cazorla C; Anwar Hossain M, 2020, 'First-principles prediction of large thermoelectric efficiency in superionic Li2SnX3 (X = S, Se)', Physical Chemistry Chemical Physics, 22, pp. 878 - 889, http://dx.doi.org/10.1039/c9cp05939c

Journal articles | 2020

Liu Z; Menéndez C; Shenoy J; Hart JN; Sorrell CC; Cazorla C, 2020, 'Strain engineering of oxide thin films for photocatalytic applications', Nano Energy, 72, http://dx.doi.org/10.1016/j.nanoen.2020.104732

Journal articles | 2020

Luo X; Rawal A; Cazorla C; Aguey-Zinsou KF, 2020, 'Facile Self-Forming Superionic Conductors Based on Complex Borohydride Surface Oxidation', Advanced Sustainable Systems, 4, http://dx.doi.org/10.1002/adsu.201900113

Journal articles | 2020

Menéndez C; Cazorla C, 2020, 'Giant Thermal Enhancement of the Electric Polarization in Ferrimagnetic BiFe1-xCox O3 Solid Solutions near Room Temperature', Physical Review Letters, 125, pp. 117601, http://dx.doi.org/10.1103/PHYSREVLETT.125.117601

Journal articles | 2020

Menéndez C; Chu D; Cazorla C, 2020, 'Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films', npj Computational Materials, 6, pp. 76, http://dx.doi.org/10.1038/s41524-020-0344-3

Journal articles | 2020

Min J; Sagotra AK; Cazorla C, 2020, 'Large barocaloric effects in thermoelectric superionic materials', Physical Review Materials, 4, http://dx.doi.org/10.1103/PhysRevMaterials.4.015403

Journal articles | 2020

Pan Y; Wu Y; Hsain HA; Su R; Cazorla C; Chu D, 2020, 'Synergetic Modulating the Electronic Structure and Hydrophilicity of Nickel-Iron Hydroxide for Efficient Oxygen Evolution by UV/Ozone Treatment', Journal of Materials Chemistry A, http://dx.doi.org/10.1039/D0TA03470C

Journal articles | 2020

Polek A; Cazorla C; Kundu D, 2020, 'Nature of Alkali Ion Conduction and Reversible Na-Ion Storage in Hybrid Formate Framework Materials', Journal of Physical Chemistry C, 124, pp. 26714 - 26721, http://dx.doi.org/10.1021/acs.jpcc.0c09783

Journal articles | 2020

Ren L; Wang Y; Wang M; Wang S; Zhao Y; Cazorla C; Chen C; Wu T; Jin K, 2020, 'Tuning Magnetism and Photocurrent in Mn-Doped Organic-Inorganic Perovskites', Journal of Physical Chemistry Letters, 11, pp. 2577 - 2584, http://dx.doi.org/10.1021/acs.jpclett.0c00034

Journal articles | 2020

Sapkota P; Boyer C; Dutta R; Cazorla C; Aguey-Zinsou KF, 2020, 'Planar polymer electrolyte membrane fuel cells: Powering portable devices from hydrogen', Sustainable Energy and Fuels, 4, pp. 439 - 468, http://dx.doi.org/10.1039/c9se00861f

Journal articles | 2020

Shahrokhi S; Gao W; Wang Y; Anandan PR; Rahaman MZ; Singh S; Wang D; Cazorla C; Yuan G; Liu JM; Wu T, 2020, 'Emergence of Ferroelectricity in Halide Perovskites', Small Methods, 4, http://dx.doi.org/10.1002/smtd.202000149

Journal articles | 2020

Shirsath SE; Cazorla C; Lu T; Zhang L; Tay YY; Lou X; Liu Y; Li S; Wang D, 2020, 'Interface-Charge Induced Giant Electrocaloric Effect in Lead Free Ferroelectric Thin-Film Bilayers', Nano Letters, 20, pp. 1262 - 1271, http://dx.doi.org/10.1021/acs.nanolett.9b04727

Journal articles | 2020

WAN T; Guan P; Guan X; Hu L; Wu T; Cazorla C; Chu D, 2020, 'Facile Patterning of Silver Nanowires with Controlled Polarities via Inkjet-Assisted Manipulation of Interface Adhesion', ACS Applied Materials & Interfaces, http://dx.doi.org/10.1021/acsami.0c07950

Journal articles | 2020

Wang H; Zhang L; Sun Y; Cazorla C; Guo M; Li Y; Lam KH; Lou X; Wang D, 2020, 'The primary and secondary electrocaloric effect at ferroelectric-ferroelectric transitions in lead-free ceramics', Scripta Materialia, 178, pp. 150 - 154, http://dx.doi.org/10.1016/j.scriptamat.2019.11.014

Journal articles | 2019

Anzellini S; Errandonea D; Cazorla C; MacLeod S; Monteseguro V; Boccato S; Bandiello E; Anichtchenko DD; Popescu C; Beavers CM, 2019, 'Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell', Scientific Reports, 9, pp. 14459, http://dx.doi.org/10.1038/s41598-019-51037-8

Journal articles | 2019

Cazorla C; Ganduglia-Pirovano MV; Carrasco J, 2019, 'Editorial: The Role of Non-stoichiometry in the Functional Properties of Oxide Materials', Frontiers in Chemistry, 7, http://dx.doi.org/10.3389/fchem.2019.00547

Journal articles | 2019

Cazorla C; Gould T, 2019, 'Polymorphism of bulk boron nitride', Science Advances, 5, http://dx.doi.org/10.1126/sciadv.aau5832

Journal articles | 2019

Cazorla C, 2019, 'Novel mechanocaloric materials for solid-state cooling applications', Applied Physics Reviews, 6, http://dx.doi.org/10.1063/1.5113620

Journal articles | 2019

Cazorla Silva C, 2019, 'Refrigeration based on plastic crystals', Nature, 567, pp. 470 - 471, http://dx.doi.org/10.1038/d41586-019-00974-5

Journal articles | 2019

Kong S; Kumar N; Checchia S; Cazorla C; Daniels J, 2019, 'Defect-Driven Structural Distortions at the Surface of Relaxor Ferroelectrics', Advanced Functional Materials, 29, http://dx.doi.org/10.1002/adfm.201900344

Journal articles | 2019

Lai Q; Sun Y; Wang T; Modi P; Cazorla C; Demirci UB; Ares Fernandez JR; Leardini F; Aguey-Zinsou KF, 2019, 'How to Design Hydrogen Storage Materials? Fundamentals, Synthesis, and Storage Tanks', Advanced Sustainable Systems, 3, http://dx.doi.org/10.1002/adsu.201900043

Journal articles | 2019

Mofarah SS; Adabifiroozjaei E; Pardehkhorram R; Assadi MHN; Hinterstein M; Yao Y; Liu X; Ghasemian MB; Kalantar-Zadeh K; Mehmood R; Cazorla C; Shahmiri R; Bahmanrokh G; Bhattacharyya S; Spadaro MC; Arbiol J; Lim S; Xu Y; Arandiyan H; Scott J; Koshy P; Sorrell CC, 2019, 'Coordination Polymer to Atomically Thin, Holey, Metal-Oxide Nanosheets for Tuning Band Alignment', Advanced Materials, 31, pp. 1905288 - 1905288, http://dx.doi.org/10.1002/adma.201905288

Journal articles | 2019

Mofarah SS; Adabifiroozjaei E; Pardehkhorram R; Assadi MHN; Hinterstein M; Yao Y; Liu X; Ghasemian MB; Kalantar‐Zadeh K; Mehmood R; Cazorla C; Shahmiri R; Bahmanrokh G; Bhattacharyya S; Spadaro MC; Arbiol J; Lim S; Xu Y; Arandiyan H; Scott J; Koshy P; Sorrell CC, 2019, '2D Materials: Coordination Polymer to Atomically Thin, Holey, Metal‐Oxide Nanosheets for Tuning Band Alignment (Adv. Mater. 52/2019)', Advanced Materials, 31, pp. 1970370 - 1970370, http://dx.doi.org/10.1002/adma.201970370

Journal articles | 2019

Mohanty HS; Dam T; Borkar H; Pradhan DK; Mishra KK; Kumar A; Sahoo B; Kulriya PK; Cazorla C; Scott JF; Pradhan DK, 2019, 'Structural transformations and physical properties of (1 - X) Na 0.5 Bi 0.5 TiO 3 - X BaTiO 3 solid solutions near a morphotropic phase boundary', Journal of Physics Condensed Matter, 31, pp. 075401, http://dx.doi.org/10.1088/1361-648X/aaf405

Journal articles | 2019

Ruiz-Fuertes J; Ibáñez J; Monteseguro V; Alencar I; Cazorla C, 2019, 'Reversible Tuning of Ca Nanoparticles Embedded in a Superionic CaF2 Matrix', Journal of Physical Chemistry C, 123, pp. 19945 - 19951, http://dx.doi.org/10.1021/acs.jpcc.9b04791

Journal articles | 2019

S. Mofarah S; Adabifiroozjaei E; Yao Y; Koshy P; Lim S; Webster R; Liu X; Khayyam Nekouei R; Cazorla C; Liu Z; Wang Y; Lambropoulos N; Sorrell CC, 2019, 'Proton-assisted creation of controllable volumetric oxygen vacancies in ultrathin CeO2−x for pseudocapacitive energy storage applications', Nature Communications, 10, http://dx.doi.org/10.1038/s41467-019-10621-2

Journal articles | 2019

Sagotra AK; Chu D; Cazorla C, 2019, 'Influence of lattice dynamics on lithium-ion conductivity: A first-principles study', PRMATERIALS, 3, pp. 035405, http://dx.doi.org/10.1103/PhysRevMaterials.3.035405

Journal articles | 2019

Sattar MA; Ahmad SA; Hussain F; Cazorla C, 2019, 'First-principles prediction of magnetically ordered half-metals above room temperature', Journal of Materiomics, 5, pp. 404 - 412, http://dx.doi.org/10.1016/j.jmat.2019.04.003

Journal articles | 2019

Shenoy J; Hart JN; Grau-Crespo R; Allan NL; Cazorla C, 2019, 'Mixing Thermodynamics and Photocatalytic Properties of GaP–ZnS solid solutions', Advanced Theory and Simulations, 2, http://dx.doi.org/10.1002/adts.201800146

Journal articles | 2019

Zhang X; Marianov A; Jiang Y; Cazorla C; Chu D, 2019, 'Hierarchically Constructed Silver Nanowire@Nickel-Iron Layered Double Hydroxide Nanostructures for Electrocatalytic Water Splitting', ACS Applied Nano Materials, http://dx.doi.org/10.1021/acsanm.9b02457

Journal articles | 2018

Cazorla Silva C; Daniel E, 2018, 'Comment on “High-pressure phases of group-II difluorides: Polymorphism and superionicity”', Physical review B: Condensed matter and materials physics, 98, pp. 186101 - 186101, http://dx.doi.org/10.1103/PhysRevB.98.186101

Journal articles | 2018

Cazorla Silva C; Errandonea D; Sagotra AK, 2018, 'High-Pressure Phase Diagram and Superionicity of Alkaline Earth Metal Difluorides', Journal of Physical Chemistry C, 122, pp. 1267 - 1278, http://dx.doi.org/10.1021/acs.jpcc.7b10975

Journal articles | 2018

Cazorla Silva C; Jorge I, 2018, 'Giant direct and inverse electrocaloric effects in multiferroic thin films', Physical review B: Condensed matter and materials physics, 98, pp. 174105 - 174105, http://dx.doi.org/10.1103/PhysRevB.98.174105

Journal articles | 2018

Cazorla Silva C; S. Rahman ; C. Menendez ; D. Errandonea ; L. Wang , 2018, 'Pressure-induced structural and semiconductor-semiconductor transitions in Co0.5Mg0.5Cr2O4', Physical review B: Condensed matter and materials physics, 97, pp. 174102 - 174102, http://dx.doi.org/10.1103/PhysRevB.97.174102

Journal articles | 2018

Cazorla Silva C; Sempere S; Boronat J; Serra A, 2018, 'Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical', Crystals, 8, pp. 64 - 64, http://dx.doi.org/10.3390/cryst8020064

Journal articles | 2018

Hu S; Cazorla C; Xiang F; Ma H; Wang J; Wang J; Wang X; Ulrich C; Chen L; Seidel J, 2018, 'Strain control of giant magnetic anisotropy in metallic perovskite SrCoO3-δ thin films', ACS Applied Materials and Interfaces, 10, pp. 22348 - 22355, http://dx.doi.org/10.1021/acsami.8b03553

Journal articles | 2018

Lai Q; Rawal A; Quadir MZ; Cazorla C; Demirci UB; Aguey-Zinsou K-F, 2018, 'Hydrogen Storage Materials: Nanosizing Ammonia Borane with Nickel: A Path toward the Direct Hydrogen Release and Uptake of BNH Systems (Adv. Sustainable Syst. 4/2018)', Advanced Sustainable Systems, 2, pp. 1870028 - 1870028, http://dx.doi.org/10.1002/adsu.201870028

Journal articles | 2018

Sagotra AK; Chu D; Cazorla C, 2018, 'Room-temperature mechanocaloric effects in lithium-based superionic materials', Nature Communications, 9, pp. 3337, http://dx.doi.org/10.1038/s41467-018-05835-9

Journal articles | 2018

Wan T; Qu B; Du H; Lin X; Lin Q; Wang D; Cazorla C; Li S; Liu S; Chu D, 2018, 'Digital to analog resistive switching transition induced by graphene buffer layer in strontium titanate based devices', Journal of Colloid and Interface Science, 512, pp. 767 - 774, http://dx.doi.org/10.1016/j.jcis.2017.10.113

Journal articles | 2018

Xu Z; Younis A; Cazorla C; Yi J; Chu D; Li S, 2018, 'Engineering cationic defects in transparent tin oxide superlattices', Materials & Design, 155, pp. 71 - 76, http://dx.doi.org/10.1016/j.matdes.2018.05.061

Journal articles | 2017

Cazorla C; Boronat J, 2017, 'Simulation and understanding of atomic and molecular quantum crystals', Reviews of Modern Physics, 89, http://dx.doi.org/10.1103/RevModPhys.89.035003

Journal articles | 2017

Cazorla C; Diéguez O; Íñiguez J, 2017, 'Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide', Science Advances, 3, http://dx.doi.org/10.1126/sciadv.1700288

Journal articles | 2017

Cazorla C, 2017, 'Lattice Effects on the Formation of Oxygen Vacancies in Perovskite Thin Films', Physical Review Applied, 7, http://dx.doi.org/10.1103/PhysRevApplied.7.044025

Journal articles | 2017

Cazorla Silva C; A. Aznar, ; P. Lloveras ; M. Romanini ; M. Barrio ; J. Ll. Tamarit ; D. Errandonea ; N. D. Mathur ; A. Planes ; X. Moya ; Ll. Manosa , 2017, 'Giant barocaloric effects over a wide temperature range in superionic conductor AgI', Nature Communications, 8, pp. 1851 - 1851, http://dx.doi.org/10.1038/s41467-017-01898-2

Journal articles | 2017

Cazorla Silva C; Benjamin Wolba ; Jan Seidel ; Christian Godau ; Alexander Haußmann ; Lukas M. Eng , 2017, 'Resistor Network Modeling of Conductive Domain Walls in Lithium Niobate', Advanced Electronic Materials, 4, pp. 1700242 - 1700242, http://dx.doi.org/10.1002/aelm.201700242

Journal articles | 2017

Cazorla Silva C; Lai Q; Rawal A; Quadir MZ; Demirci UB; Aguey-Zinsou K, 2017, 'Nanosizing Ammonia Borane with Nickel: A Path toward the Direct Hydrogen Release and Uptake of B-N-H Systems', Advanced Sustainable Systems, 1, pp. 1700122 - 1700122, http://dx.doi.org/10.1002/adsu.201700122

Journal articles | 2017

Heo Y; Hu S; Sharma P; Kim KE; Jang BK; Cazorla C; Yang CH; Seidel J, 2017, 'Impact of Isovalent and Aliovalent Doping on Mechanical Properties of Mixed Phase BiFeO3', ACS Nano, 11, pp. 2805 - 2813, http://dx.doi.org/10.1021/acsnano.6b07869

Journal articles | 2017

Hu S; Wang Y; Cazorla C; Seidel J, 2017, 'Strain-Enhanced Oxygen Dynamics and Redox Reversibility in Topotactic SrCoO3-δ (0 < δ ≤ 0.5)', Chemistry of Materials, 29, pp. 708 - 717, http://dx.doi.org/10.1021/acs.chemmater.6b04360

Journal articles | 2017

Sagotra AK; Cazorla C, 2017, 'Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors', ACS Applied Materials and Interfaces, 9, pp. 38773 - 38783, http://dx.doi.org/10.1021/acsami.7b11687

Journal articles | 2017

Sagotra AK; Errandonea D; Cazorla C, 2017, 'Mechanocaloric effects in superionic thin films from atomistic simulations', Nature Communications, 8, http://dx.doi.org/10.1038/s41467-017-01081-7

Journal articles | 2016

Acosta M; Schmitt LA; Cazorla C; Studer A; Zintler A; Glaum J; Kleebe HJ; Donner W; Hoffman M; Rödel J; Hinterstein M, 2016, 'Piezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics', Scientific Reports, 6, http://dx.doi.org/10.1038/srep28742

Journal articles | 2016

Cazorla C; Errandonea D, 2016, 'Giant Mechanocaloric Effects in Fluorite-Structured Superionic Materials', Nano Letters, 16, pp. 3124 - 3129, http://dx.doi.org/10.1021/acs.nanolett.6b00422

Journal articles | 2016

Cazorla C; MacLeod SG; Errandonea D; Munro KA; McMahon MI; Popescu C, 2016, 'Thallium under extreme compression', JOURNAL OF PHYSICS-CONDENSED MATTER, 28, http://dx.doi.org/10.1088/0953-8984/28/44/445401

Journal articles | 2016

Cazorla C, 2016, 'Electrostatic tuning of oxygen octahedral rotations in ferroelectric perovskites', Results in Physics, 6, pp. 534 - 535, http://dx.doi.org/10.1016/j.rinp.2016.08.004

Journal articles | 2016

Cazorla Silva C; Magleod SG; Errandonea D; Munro KA; McMahon MI; Popescu C, 2016, 'Thallium under extreme compression', Journal of Physics: Condensed Matter, 28, pp. 445401 - 445401, http://dx.doi.org/10.1088/0953-8984/28/44/445401

Journal articles | 2016

Rivero P; Cazorla C, 2016, 'Revisiting the zero-temperature phase diagram of stoichiometric SrCoO 3 with first-principles methods', Phys. Chem. Chem. Phys., 18, pp. 30686 - 30695, http://dx.doi.org/10.1039/C6CP06191E

Journal articles | 2015

Cazorla C; Boronat J, 2015, 'First-principles modeling of quantum nuclear effects and atomic interactions in solid ⁴Ηe at high pressure', Physical Review B, 91, pp. 024103-1 - 024103-9, http://dx.doi.org/10.1103/PhysRevB.91.024103

Journal articles | 2015

Cazorla C; Boronat J, 2015, 'First-principles modeling of three-body interactions in highly compressed solid helium', Physical Review B - Condensed Matter and Materials Physics, 92, http://dx.doi.org/10.1103/PhysRevB.92.224113

Journal articles | 2015

Cazorla C; Stengel M, 2015, 'Electrostatic engineering of strained ferroelectric perovskites from first principles', Physical Review B - Condensed Matter and Materials Physics, 92, http://dx.doi.org/10.1103/PhysRevB.92.214108

Journal articles | 2015

Cazorla C, 2015, 'In the search of new electrocaloric materials: Fast ion conductors', Results in Physics, 5, pp. 262 - 263, http://dx.doi.org/10.1016/j.rinp.2015.09.006

Journal articles | 2015

Cazorla C, 2015, 'The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials', Coordination Chemistry Reviews, 300, pp. 142 - 163, http://dx.doi.org/10.1016/j.ccr.2015.05.002

Journal articles | 2014

Cazorla C; Boronat J, 2014, 'The Limit of Mechanical Stability in Quantum Crystals: A Diffusion Monte Carlo Study of Solid 4He', Journal of Low Temperature Physics, 180, pp. 20 - 28, http://dx.doi.org/10.1007/s10909-014-1238-x

Journal articles | 2014

Cazorla C; Errandonea D, 2014, 'Superionicity and polymorphism in calcium fluoride at high pressure', Physical Review Letters, 113, http://dx.doi.org/10.1103/PhysRevLett.113.235902

Journal articles | 2014

Cazorla C; Stengel M, 2014, 'Ab initio design of charge-mismatched ferroelectric superlattices', Physical Review B - Condensed Matter and Materials Physics, 90, http://dx.doi.org/10.1103/PhysRevB.90.020101

Journal articles | 2014

Lutsyshyn Y; Astrakharchik GE; Cazorla C; Boronat J, 2014, 'Quantum phase transition with a simple variational ansatz', Physical Review B - Condensed Matter and Materials Physics, 90, http://dx.doi.org/10.1103/PhysRevB.90.214512

Journal articles | 2013

Carbonell-Coronado C; De Soto F; Cazorla C; Boronat J; Gordillo MC, 2013, 'H2 physisorbed on graphane', Journal of Low Temperature Physics, 171, pp. 619 - 625, http://dx.doi.org/10.1007/s10909-012-0828-8

Journal articles | 2013

Carbonell-Coronado C; De Soto F; Cazorla C; Boronat J; Gordillo MC, 2013, 'Zero-temperature phase diagram of D2 physisorbed on graphane', Journal of Physics Condensed Matter, 25, http://dx.doi.org/10.1088/0953-8984/25/44/445011

Journal articles | 2013

Cazorla C; Boronat J, 2013, 'Possible superfluidity of molecular hydrogen in a two-dimensional crystal phase of sodium', Physical Review B - Condensed Matter and Materials Physics, 88, http://dx.doi.org/10.1103/PhysRevB.88.224501

Journal articles | 2013

Cazorla C; Errandonea D, 2013, 'High-pressure, high-temperature phase diagram of calcium fluoride from classical atomistic simulations', Journal of Physical Chemistry C, 117, pp. 11292 - 11301, http://dx.doi.org/10.1021/jp401577j

Journal articles | 2013

Cazorla C; Lutsyshyn Y; Boronat J, 2013, 'Elastic constants of incommensurate solid 4He from diffusion Monte Carlo simulations', Physical Review B - Condensed Matter and Materials Physics, 87, http://dx.doi.org/10.1103/PhysRevB.87.214522

Journal articles | 2013

Cazorla C; Shevlin SA, 2013, 'Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials', Dalton Transactions, 42, pp. 4670 - 4676, http://dx.doi.org/10.1039/c3dt32713b

Journal articles | 2013

Cazorla C; Íñiguez J, 2013, 'Insights into the phase diagram of bismuth ferrite from quasiharmonic free-energy calculations', Physical Review B - Condensed Matter and Materials Physics, 88, http://dx.doi.org/10.1103/PhysRevB.88.214430

Journal articles | 2012

Cazorla C; Alfè D; Gillan MJ, 2012, 'Constraints on the phase diagram of molybdenum from first-principles free-energy calculations', Physical Review B - Condensed Matter and Materials Physics, 85, http://dx.doi.org/10.1103/PhysRevB.85.064113

Journal articles | 2012

Cazorla C; Lutsyshyn Y; Boronat J, 2012, 'Elastic constants of solid 4He under pressure: Diffusion Monte Carlo study', Physical Review B - Condensed Matter and Materials Physics, 85, http://dx.doi.org/10.1103/PhysRevB.85.024101

Journal articles | 2012

Cazorla C; Rojas-Cervellera V; Rovira C, 2012, 'Calcium-based functionalization of carbon nanostructures for peptide immobilization in aqueous media', Journal of Materials Chemistry, 22, pp. 19684 - 19693, http://dx.doi.org/10.1039/c2jm33811d

Journal articles | 2012

Cazorla C; Stengel M, 2012, 'First-principles modeling of Pt/LaAlO 3/SrTiO 3 capacitors under an external bias potential', Physical Review B - Condensed Matter and Materials Physics, 85, http://dx.doi.org/10.1103/PhysRevB.85.075426

Journal articles | 2012

Rota R; Lutsyshyn Y; Cazorla C; Boronat J, 2012, 'A microscopic description of vacancies in solid ⁴He', Journal of Low Temperature Physics, 168, pp. 150 - 161, http://dx.doi.org/10.1007/s10909-012-0616-5

Journal articles | 2012

Shevlin SA; Cazorla C; Guo ZX, 2012, 'Structure and defect chemistry of low- and high-temperature phases of LiBH 4', Journal of Physical Chemistry C, 116, pp. 13488 - 13496, http://dx.doi.org/10.1021/jp3014805

Journal articles | 2011

Alfè D; Cazorla C; Gillan MJ, 2011, 'The kinetics of homogeneous melting beyond the limit of superheating', Journal of Chemical Physics, 135, http://dx.doi.org/10.1063/1.3605601

Journal articles | 2011

Cazorla C; Alfè D; Gillan MJ, 2011, 'A simple tight-binding model for the study of 4d transition metals under pressure', Computational Materials Science, 50, pp. 2732 - 2735, http://dx.doi.org/10.1016/j.commatsci.2011.04.030

Journal articles | 2011

Cazorla C; Shevlin SA; Guo ZX, 2011, 'Calcium-based functionalization of carbon materials for CO2 capture: A first-principles computational study', Journal of Physical Chemistry C, 115, pp. 10990 - 10995, http://dx.doi.org/10.1021/jp201786h

Journal articles | 2011

Gordillo MC; Cazorla C; Boronat J, 2011, 'Supersolidity in quantum films adsorbed on graphene and graphite', Physical Review B - Condensed Matter and Materials Physics, 83, http://dx.doi.org/10.1103/PhysRevB.83.121406

Journal articles | 2010

Cazorla C; Astrakharchik GE; Casulleras J; Boronat J, 2010, 'Ground-state properties and superfluidity of two-and quasi-two-dimensional solid⁴He', Journal of Physics Condensed Matter, 22, http://dx.doi.org/10.1088/0953-8984/22/16/165402

Journal articles | 2010

Cazorla C; Errandonea D, 2010, 'Ab initio study of compressed Ar(H2(2: Structural stability and anomalous melting', Physical Review B - Condensed Matter and Materials Physics, 81, http://dx.doi.org/10.1103/PhysRevB.81.104108

Journal articles | 2010

Cazorla C; Shevlin SA; Guo ZX, 2010, 'First-principles study of the stability of calcium-decorated carbon nanostructures', Physical Review B - Condensed Matter and Materials Physics, 82, http://dx.doi.org/10.1103/PhysRevB.82.155454

Journal articles | 2010

Cazorla C, 2010, 'Ab initio study of the binding of collagen amino acids to graphene and A-doped (A = H, Ca) graphene', Thin Solid Films, 518, pp. 6951 - 6961, http://dx.doi.org/10.1016/j.tsf.2010.06.068

Journal articles | 2010

Lutsyshyn Y; Cazorla C; Astrakharchik GE; Boronat J, 2010, 'Properties of vacancy formation in hcp ⁴He crystals at zero temperature and fixed pressure', Physical Review B - Condensed Matter and Materials Physics, 82, http://dx.doi.org/10.1103/PhysRevB.82.180506

Journal articles | 2010

Lutsyshyn Y; Cazorla C; Boronat J, 2010, 'Instability of vacancy clusters in solid ⁴He', Journal of Low Temperature Physics, 158, pp. 608 - 614, http://dx.doi.org/10.1007/s10909-009-0004-y

Journal articles | 2009

Cazorla C; Alf̀ D; Gillan MJ, 2009, 'Melting properties of a simple tight-binding model of transition metals. I. the region of half-filled d -band', Journal of Chemical Physics, 130, http://dx.doi.org/10.1063/1.3126683

Journal articles | 2009

Cazorla C; Astrakharchik GE; Casulleras J; Boronat J, 2009, 'Bose-Einstein quantum statistics and the ground state of solid ⁴He', New Journal of Physics, 11, http://dx.doi.org/10.1088/1367-2630/11/1/013047

Journal articles | 2009

Cazorla C; Errandonea D; Sola E, 2009, 'High-pressure phases, vibrational properties, and electronic structure of Ne (He) 2 and Ar (He) 2: A first-principles study', Physical Review B - Condensed Matter and Materials Physics, 80, http://dx.doi.org/10.1103/PhysRevB.80.064105

Journal articles | 2008

Cazorla C; Alfè D; Gillan MJ, 2008, 'Comment on "molybdenum at high pressure and temperature: Melting from another solid phase"', Physical Review Letters, 101, http://dx.doi.org/10.1103/PhysRevLett.101.049601

Journal articles | 2008

Cazorla C; Alfè D; Gillan MJ, 2008, 'Zero-temperature generalized phase diagram of the 4d transition metals under pressure', Physical Review B - Condensed Matter and Materials Physics, 77, http://dx.doi.org/10.1103/PhysRevB.77.224103

Journal articles | 2008

Cazorla C; Boronat J, 2008, 'Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature', Physical Review B - Condensed Matter and Materials Physics, 77, http://dx.doi.org/10.1103/PhysRevB.77.024310

Journal articles | 2008

Cazorla C; Boronat J, 2008, 'Two-dimensional molecular para-hydrogen and ortho-deuterium at zero temperature', Physical Review B - Condensed Matter and Materials Physics, 78, http://dx.doi.org/10.1103/PhysRevB.78.134509

Journal articles | 2008

Cazorla C; Boronat J, 2008, 'Zero-temperature equation of state of solid ⁴He at low and high pressures', Journal of Physics Condensed Matter, 20, http://dx.doi.org/10.1088/0953-8984/20/01/015223

Journal articles | 2008

Cazorla C; Gillan MJ; Taioli S; Alfè D, 2008, 'Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations', Journal of Physics: Conference Series, 121, http://dx.doi.org/10.1088/1742-6596/121/1/012009

Journal articles | 2008

Taioli S; Cazorla C; Gillan MJ; Alfè D, 2008, 'Ab-initio melting curve and principal Hugoniot of tantalum', Journal of Physics: Conference Series, 121, http://dx.doi.org/10.1088/1742-6596/121/1/012010

Journal articles | 2007

Cazorla C; Gillan MJ; Taioli S; Alfè D, 2007, 'Ab initio melting curve of molybdenum by the phase coexistence method', Journal of Chemical Physics, 126, http://dx.doi.org/10.1063/1.2735324

Journal articles | 2007

Taioli S; Cazorla C; Gillan MJ; Alfè D, 2007, 'Melting curve of tantalum from first principles', Physical Review B - Condensed Matter and Materials Physics, 75, http://dx.doi.org/10.1103/PhysRevB.75.214103

Journal articles | 2006

Cazorla C; Boronat J, 2006, 'Superfluidity versus localization in bulk He4 at zero temperature', Physical Review B - Condensed Matter and Materials Physics, 73, http://dx.doi.org/10.1103/PhysRevB.73.224515

Journal articles | 2005

Cazorla C; Boronat J, 2005, 'Isotopic effects in solid LiH and LiD at very low temperature', Journal of Low Temperature Physics, 139, pp. 645 - 650, http://dx.doi.org/10.1007/s10909-005-5452-4

Journal articles | 2005

Vranješ L; Boronat J; Casulleras J; Cazorla C, 2005, 'Quantum Monte Carlo simulation of overpressurized liquid He4', Physical Review Letters, 95, http://dx.doi.org/10.1103/PhysRevLett.95.145302

Journal articles | 2004

Boronat J; Cazorla C; Colognesi D; Zoppi M, 2004, 'Quantum hydrogen vibrational dynamics in LiH: Neutron-scattering measurements and variational Monte Carlo simulations', Physical Review B - Condensed Matter and Materials Physics, 69, http://dx.doi.org/10.1103/PhysRevB.69.174302

Journal articles | 2004

Cazorla C; Boronat J, 2004, 'Quantum Monte Carlo study of two-dimensional H2 on a Rb substrate', Journal of Low Temperature Physics, 134, pp. 43 - 48, http://dx.doi.org/10.1023/b:jolt.0000012532.05904.50

Journal articles |

Liu Z; Wang B; Cazorla C, 'Mechanical and Electronic Properties of CeO <sub>2</sub> Under Uniaxial Tensile Loading: A DFT Study', SSRN Electronic Journal, http://dx.doi.org/10.2139/ssrn.3774576

Journal articles |

Nazrul Islam SMK; Mayank P; Ouyang Y; Chen J; Sagotra AK; Li M; Cortie MB; Mole R; Cazorla C; Yu D; Wang X; Robinson RA; Cortie DL, 'Copper Diffusion Rates and Hopping Pathways in Superionic Cu <sub>2</sub>Se: Implications for Thermoelectricity', SSRN Electronic Journal, http://dx.doi.org/10.2139/ssrn.3716044
Preprints | 2023

Escorihuela-Sayalero C; Pardo LC; Romanini M; Obrecht N; Loehlé S; Lloveras P; Tamarit J-L; Cazorla C, 2023, Prediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations, , http://arxiv.org/abs/2306.08835v1

Preprints | 2023

Liu C; Errea I; Pickard C; Conway LJ; Monserrat B; Fang Y-W; Ding C; Lu Q; Sun J; Boronat J; Cazorla C, 2023, Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium, , http://dx.doi.org/10.1038/s41467-023-40240-x

Preprints | 2023

Menéndez C; Cazorla C, 2023, Colossal room-temperature electrocaloric strength aided by hydrostatic pressure in lead-free multiferroic solid solutions, , http://dx.doi.org/10.1039/D3CP02318D

Preprints | 2023

Zeng M; Escorihuela-Sayalero C; Ikeshoji T; Takagi S; Kim S; Orimo S-I; Barrio M; Tamarit J-L; Lloveras P; Cazorla C; Sau K, 2023, Colossal reversible barocaloric effects in a plastic crystal mediated by lattice vibrations and ion diffusion, , http://arxiv.org/abs/2302.06993v1

Preprints | 2022

Cazorla C, 2022, Atomistic simulation of barocaloric effects, , http://arxiv.org/abs/2208.05234v1

Preprints | 2022

Jiang Y; Toe CY; Mofarah SS; Cazorla C; Chang SLY; Yin Y; Zhang Q; Lim S; Yao Y; Tian R; Wang Y; Zaman T; Arandiyan H; Andersson GG; Scott J; Koshy P; Wang D; Sorrell CC, 2022, Direct Hydrogen Production from Water/Seawater by Irradiation/Vibration-Activated Using Defective Ferroelectric BaTiO3-x Nanoparticles, , http://dx.doi.org/10.48550/arxiv.2206.14961

Preprints | 2022

Liu Z; Wang B; Cazorla C, 2022, Strain engineering of two-dimensional piezo-photocatalytic materials for hydrogen production, , http://arxiv.org/abs/2210.02160v1

Preprints | 2022

Liu Z; Wang B; Chu D; Cazorla C, 2022, High-throughput screening of piezo-photocatalytic materials for hydrogen production, , http://arxiv.org/abs/2205.11085v2

Preprints | 2022

López C; Emperador A; Saucedo E; Rurali R; Cazorla C, 2022, Universal ion-transport descriptors and classes of inorganic solid-state electrolytes, , http://arxiv.org/abs/2211.16224v1

Preprints | 2020

Cazorla C; Errandonea D, 2020, Is the normal to superionic transformation occurring in type-II fast-ion conductors a real thermodynamic phase transition?, , http://arxiv.org/abs/2008.03627v1

Preprints | 2020

Cazorla C, 2020, Simulation of the electrocaloric effect based on first-principles methods, , http://arxiv.org/abs/2005.04846v1

Preprints | 2020

Menendez C; Cazorla C, 2020, Giant Thermal Enhancement of the Electric Polarization in Ferrimagnetic BiFe$_{1-x}$Co$_{x}$O$_{3}$ Solid Solutions Near Room Temperature, , http://dx.doi.org/10.1103/PhysRevLett.125.117601

Preprints | 2020

Sau K; Ikeshoji T; Takagi S; Orimo S-I; Errandonea D; Chu D; Cazorla C, 2020, Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$, , http://dx.doi.org/10.48550/arxiv.2008.07102

Preprints | 2020

Travaglini L; Micolich A; Cazorla C; Zeglio E; Lauto A; Mawad D, 2020, Flexible complementary logic circuit built from two identical organic electrochemical transistors, , http://dx.doi.org/10.48550/arxiv.2006.15525

Preprints | 2020

Williams K; Wagner L; Cazorla C; Gould T, 2020, Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites, , http://dx.doi.org/10.26434/chemrxiv.12268991.v1

Preprints | 2020

Zhou Z; Chu D; Cazorla C, 2020, Oxygen vacancies in SrTiO$_{3}$ thin films at finite temperatures: A first-principles study, , http://dx.doi.org/10.48550/arxiv.2012.01802

Preprints | 2019

Cazorla C; Gould T, 2019, Polymorphism of Bulk Boron Nitride, , http://dx.doi.org/10.26434/chemrxiv.6388637.v3

Preprints | 2019

Cazorla C, 2019, Novel Mechanocaloric Materials for Solid-State Cooling Applications, , http://arxiv.org/abs/1906.02363v1

Preprints | 2019

Liu Z; Shenoy J; Menéndez C; Hart JN; Sorrell CC; Cazorla C, 2019, Strain engineering of oxide thin films for photocatalytic applications, , http://dx.doi.org/10.48550/arxiv.1909.00979

Preprints | 2019

Menendez C; Chu D; Cazorla C, 2019, Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films, , http://dx.doi.org/10.48550/arxiv.1906.01117

Preprints | 2019

Min J; Sagotra AK; Cazorla C, 2019, Prediction of large barocaloric effects in thermoelectric superionic materials, , http://dx.doi.org/10.48550/arxiv.1911.02138

Preprints | 2018

Sagotra AK; Chu D; Cazorla C, 2018, Influence of lattice dynamics on lithium-ion conductivity: A first-principles study, , http://dx.doi.org/10.48550/arxiv.1811.07936

Preprints | 2018

Sattar MA; Ahmad SA; Hussain F; Cazorla C, 2018, First-principles prediction of half-Heusler half-metals above room temperature, , http://arxiv.org/abs/1812.04813v1

Preprints | 2018

Shenoy J; Hart JN; Grau-Crespo R; Allan NL; Cazorla C, 2018, Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions, , http://dx.doi.org/10.48550/arxiv.1812.03234

Preprints | 2016

Cazorla C; Boronat J, 2016, Simulation and understanding of quantum crystals, , http://dx.doi.org/10.1103/RevModPhys.89.035003

Preprints | 2016

Cazorla C; Dieguez O; Iniguez J, 2016, Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide, , http://arxiv.org/abs/1612.04356v1

Preprints | 2016

Cazorla C; Errandonea D, 2016, Prediction of giant mechanocaloric effects in fluorite-structured superionic materials, , http://dx.doi.org/10.1021/acs.nanolett.6b00422

Preprints | 2016

Cazorla C, 2016, Lattice effects on the formation of oxygen vacancies in perovskite thin films, , http://dx.doi.org/10.1103/PhysRevApplied.7.044025

Preprints | 2016

Rivero P; Cazorla C, 2016, Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods, , http://dx.doi.org/10.1039/C6CP06191E

Preprints | 2015

Cazorla C; Boronat J, 2015, First-principles modeling of three-body interactions in highly compressed solid helium, , http://dx.doi.org/10.1103/PhysRevB.92.224113

Preprints | 2015

Cazorla C; Stengel M, 2015, Electrostatic engineering of strained ferroelectric perovskites from first-principles, , http://dx.doi.org/10.1103/PhysRevB.92.214108

Preprints | 2015

Cazorla C, 2015, In the search of new electrocaloric materials: Fast ion conductors, , http://arxiv.org/abs/1508.04829v2

Preprints | 2015

Cazorla C, 2015, The Role of Density Functional Theory Methods in the Prediction of Nanostructured Gas-Adsorbent Materials, , http://arxiv.org/abs/1502.01100v2

Preprints | 2014

Cazorla C; Boronat J, 2014, First-Principles Modeling of Quantum Nuclear Effects and Atomic Interactions in Solid 4He at High Pressure, , http://dx.doi.org/10.1103/PhysRevB.91.024103

Preprints | 2014

Cazorla C; Boronat J, 2014, The Limit of Mechanical Stability in Quantum Crystals: A Diffusion Monte Carlo Study of Solid 4He, , http://arxiv.org/abs/1408.2370v1

Preprints | 2014

Cazorla C; Errandonea D, 2014, Superionicity and Polymorphism in Calcium Fluoride at High Pressure, , http://dx.doi.org/10.1103/PhysRevLett.113.235902

Preprints | 2014

Cazorla C; Errandonea D, 2014, Supporting Material for: Superionicity and Polymorphism in Calcium Fluoride at High Pressure, , http://arxiv.org/abs/1405.6201v1

Preprints | 2014

Cazorla C; Stengel M, 2014, Ab initio design of charge-mismatched ferroelectric superlattices, , http://dx.doi.org/10.1103/PhysRevB.90.020101

Preprints | 2013

Cazorla C; Boronat J, 2013, Possible superfluidity of molecular hydrogen in a two-dimensional crystal phase of sodium, , http://dx.doi.org/10.1103/PhysRevB.88.224501

Preprints | 2013

Cazorla C; Errandonea D, 2013, The high-pressure high-temperature phase diagram of calcium fluoride from classical atomistic simulations, , http://arxiv.org/abs/1302.2091v1

Preprints | 2013

Cazorla C; Lutsyshyn Y; Boronat J, 2013, Elastic Constants of Incommensurate Solid 4He, , http://arxiv.org/abs/1302.0994v1

Preprints | 2013

Cazorla C; Íñiguez J, 2013, Insights into the Phase Diagram of Bismuth Ferrite from Quasi-Harmonic Free Energy Calculations, , http://dx.doi.org/10.1103/PhysRevB.88.214430

Preprints | 2012

Cazorla C; Shevlin SA, 2012, Accuracy of Density Functional Theory in Prediction of Carbon Dioxide Adsorbent Materials, , http://arxiv.org/abs/1209.3660v3

Conference Papers | 2012

Shevlin S; Wang Y; Guo Z-X; Cazorla C; Aguey-Zinsou F, 2012, 'Combined experimental and theoretical studies on prospective hydrogen storage and carbon dioxide capture materials', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, CA, San Diego, presented at 11th International Biorelated Polymer Symposium / 243rd National Spring Meeting of the American-Chemical-Society (ACS), CA, San Diego, 25 March 2012 - 29 March 2012, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324475105640&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

Preprints | 2011

Cazorla C; Astrakharchik GE; Casulleras J; Boronat J, 2011, Ground-state properties and superfluidity of two- and quasi two-dimensional solid 4He, , http://dx.doi.org/10.1088/0953-8984/22/16/165402

Preprints | 2011

Cazorla C; Dario AE; Gillan MJ, 2011, Constraints on the phase diagram of molybdenum from first-principles free-energy calculations, , http://dx.doi.org/10.1103/PhysRevB.85.064113

Preprints | 2011

Cazorla C; Errandonea D, 2011, Ab initio study of compressed Ar(H2)2: structural stability and anomalous melting, , http://dx.doi.org/10.1103/PhysRevB.81.104108

Preprints | 2011

Cazorla C; Lutsyshyn Y; Boronat J, 2011, The elastic constants of solid 4He under pressure: a diffusion Monte Carlo study, , http://dx.doi.org/10.1103/PhysRevB.85.024101

Preprints | 2011

Cazorla C; Stengel M, 2011, First-Principles Modeling of Pt/LaAlO3/SrTiO3 Capacitors Under an External Bias Potential, , http://dx.doi.org/10.1103/PhysRevB.85.075426

Conference Papers | 2008

Cazorla C; Binnie S; Alfe D; Gillan MJ, 2008, 'Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals', in High Pressure Research, pp. 449 - 453, http://dx.doi.org/10.1080/08957950802506925

Conference Papers | 2006

Markić LV; Boronat J; Casulleras J; Cazorla C, 2006, 'Quantum Monte Carlo study of overpressurized liquid ⁴He at zero temperature', in International Journal of Modern Physics B, pp. 5154 - 5163, http://dx.doi.org/10.1142/s0217979206036211

Conference Papers | 2005

Markic LV; Boronat J; Casulleras J; Cazorla C, 2005, 'Quantum Monte Carlo study of overpressurized liquid He-4 at zero temperature', in Hernandez S; Cataldo H (ed.), RECENT PROGRESS IN MANY-BODY THEORIES, PROCEEDINGS, WORLD SCIENTIFIC PUBL CO PTE LTD, ARGENTINA, Univ Buenos Aires, Buenos Aires, pp. 190 - +, presented at 13th International Conference on Recent Progress in Many-Body Theories, ARGENTINA, Univ Buenos Aires, Buenos Aires, 05 December 2005 - 09 December 2005, http://dx.doi.org/10.1142/9789812772787_0021

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