{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T02:30:24Z","timestamp":1760149824456,"version":"build-2065373602"},"reference-count":35,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2023,9,21]],"date-time":"2023-09-21T00:00:00Z","timestamp":1695254400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"project HPC-EUROPA3","award":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"],"award-info":[{"award-number":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"]}]},{"name":"EC Research Innovation Action under the H2020 Programme","award":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"],"award-info":[{"award-number":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"]}]},{"name":"CNR -SPIN c\/o Department of Physical and Chemical Sciences, University of L\u2019Aquila","award":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"],"award-info":[{"award-number":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"]}]},{"name":"CINECA","award":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"],"award-info":[{"award-number":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"]}]},{"name":"Portuguese Foundation for Science and Technology\/MCTES","award":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"],"award-info":[{"award-number":["INFRAIA-2016-1-730897","UIDB\/50011\/2020","UIDP\/50011\/2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Crystals"],"abstract":"<jats:p>Bismuth-based oxides with chemical formula ABiO3, where A = Ca, Zn, Mg, have been recently synthesized and suggested to host ferroelectricity. As these materials possess favorable optical properties, the presence of ferroelectricity with large polarization would further enhance the possible applications, for example, in photovoltaics by improving the separation of charge carriers. In this work, first-principles Density Functional Theory (DFT) calculations are performed to study the relative stability of the different polymorphs and to investigate the structural, electronic, and ferroelectric properties. Furthermore, the effect of compressive and tensile in-plane strain on the polarization and electronic properties is also considered. Our study suggests that CaBiO3 should have a large electric polarization (1.8 C\/m2) comparable to the one of BiFeO3. Interestingly, the very high polarization appears with only slightly anomalous values of Born effective charges, which would point out a dominant ionic contribution. Our results call for further studies, both from experimental and theoretical sides, to confirm the large electric polarization CaBiO3 predicted in this work. For ZnBiO3 and MgBiO3, we have demonstrated that, up to large values of strain, the perovskite structure retains favorable ferroelectric and electronic (band gap) properties.<\/jats:p>","DOI":"10.3390\/cryst13091403","type":"journal-article","created":{"date-parts":[[2023,9,21]],"date-time":"2023-09-21T04:53:05Z","timestamp":1695271985000},"page":"1403","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["A Computational Study on Polar ABiO3 (A = Ca, Zn, Mg) Compounds with Large Electric Polarization"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8505-0733","authenticated-orcid":false,"given":"Florina \u0218tefania","family":"Rus","sequence":"first","affiliation":[{"name":"National Institute for Research and Development in Electrochemistry and Condensed Matter, 300569 Timisoara, Romania"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9057-378X","authenticated-orcid":false,"given":"Jo\u00e3o Nuno","family":"Gon\u00e7alves","sequence":"additional","affiliation":[{"name":"CICECO\u2014Aveiro Institute of Materials and Physics Department, Universidade de Aveiro, 10-193 Aveiro, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2023,9,21]]},"reference":[{"key":"ref_1","unstructured":"Said, S.M., Sabri, M.F.M., and Salleh, F. (2017). Reference Module in Materials Science and Materials Engineering, Elsevier."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"838","DOI":"10.1039\/C4EE03523B","article-title":"Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited","volume":"8","author":"Butler","year":"2015","journal-title":"Energy Environ. Sci."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Lines, M.E., Glass, A.M., Lines, M.E., and Glass, A.M. (2001). Principles and Applications of Ferroelectrics and Related Materials, Oxford University Press. Oxford Classic Texts in the Physical Sciences.","DOI":"10.1093\/acprof:oso\/9780198507789.001.0001"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"16087","DOI":"10.1038\/natrevmats.2016.87","article-title":"Thin-Film Ferroelectric Materials and Their Applications","volume":"2","author":"Martin","year":"2016","journal-title":"Nat. Rev. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1516","DOI":"10.1007\/s10825-020-01562-x","article-title":"Frequency Dependence of Dielectrophoretic Fabrication of Single-Walled Carbon Nanotube Field-Effect Transistors","volume":"19","author":"Sadabad","year":"2020","journal-title":"J. Comput. Electron."},{"key":"ref_6","doi-asserted-by":"crossref","unstructured":"Khodadadian, A., Parvizi, M., Teshnehlab, M., and Heitzinger, C. (2022). Rational Design of Field-Effect Sensors Using Partial Differential Equations, Bayesian Inversion, and Artificial Neural Networks. Sensors, 22.","DOI":"10.3390\/s22134785"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1016\/S0038-1098(99)00153-2","article-title":"Perovskite CaTiO3 as an Incipient Ferroelectric","volume":"110","author":"Lemanov","year":"1999","journal-title":"Solid State Commun."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"020017","DOI":"10.1063\/1.4998371","article-title":"A First Principle Study of Band Structure of Tetragonal Barium Titanate","volume":"1875","author":"Razak","year":"2017","journal-title":"AIP Conf. Proc."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1434","DOI":"10.1109\/TED.2020.2976148","article-title":"The Past, the Present, and the Future of Ferroelectric Memories","volume":"67","author":"Mikolajick","year":"2020","journal-title":"IEEE Trans. Electron. Devices"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"2109625","DOI":"10.1002\/adfm.202109625","article-title":"Ferroelectric Photovoltaic Materials and Devices","volume":"32","author":"Han","year":"2022","journal-title":"Adv. Funct. Mater."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"e202103975","DOI":"10.1002\/chem.202103975","article-title":"Ferroelectrics in Photocatalysis","volume":"28","author":"Liu","year":"2022","journal-title":"Chem. Eur. J."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1126\/science.1124005","article-title":"Piezoelectric Nanogenerators Based on Zinc Oxide Nanowire Arrays","volume":"312","author":"Wang","year":"2006","journal-title":"Science"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1002\/cptc.201900265","article-title":"Calcium Bismuthate (CaBiO3): A Potential Sunlight-Driven Perovskite Photocatalyst for the Degradation of Emerging Pharmaceutical Contaminants","volume":"4","author":"Karuppannan","year":"2020","journal-title":"ChemPhotoChem"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"2445","DOI":"10.1021\/acs.chemmater.6b03486","article-title":"Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering","volume":"29","author":"He","year":"2017","journal-title":"Chem. Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1016\/0921-4534(91)90397-H","article-title":"Superconductivity of Pb, K and Rb-Doped BaBiO3","volume":"184","author":"Kuentzler","year":"1991","journal-title":"Phys. C Supercond."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"10435","DOI":"10.1038\/srep10435","article-title":"Topological Nature and the Multiple Dirac Cones Hidden in Bismuth High-Tc Superconductors","volume":"5","author":"Li","year":"2015","journal-title":"Sci. Rep."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"045149","DOI":"10.1103\/PhysRevB.97.045149","article-title":"Topologically Invariant Double Dirac States in Bismuth-Based Perovskites: Consequence of Ambivalent Charge States and Covalent Bonding","volume":"97","author":"Khamari","year":"2018","journal-title":"Phys. Rev. B"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"115158","DOI":"10.1103\/PhysRevB.98.115158","article-title":"Ab-Initio Study of ABiO3 (A = Ba, Sr, Ca) under High Pressure","volume":"98","author":"Smolyanyuk","year":"2018","journal-title":"Phys. Rev. B"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"12244","DOI":"10.1039\/D2NJ01005D","article-title":"Enhanced Photocatalytic Reduction of Hexavalent Chromium by Using Piezo-Photo Active Calcium Bismuth Oxide Ferroelectric Nanoflakes","volume":"46","author":"Khosya","year":"2022","journal-title":"New J. Chem."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","article-title":"QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials","volume":"21","author":"Giannozzi","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"465901","DOI":"10.1088\/1361-648X\/aa8f79","article-title":"Advanced Capabilities for Materials Modelling with Quantum ESPRESSO","volume":"29","author":"Giannozzi","year":"2017","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1038\/s41524-018-0127-2","article-title":"Precision and Efficiency in Solid-State Pseudopotential Calculations","volume":"4","author":"Prandini","year":"2018","journal-title":"Npj Comput. Mater."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"136406","DOI":"10.1103\/PhysRevLett.100.136406","article-title":"Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"8207","DOI":"10.1063\/1.1564060","article-title":"Hybrid Functionals Based on a Screened Coulomb Potential","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"224106","DOI":"10.1063\/1.2404663","article-title":"Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals","volume":"125","author":"Krukau","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1651","DOI":"10.1103\/PhysRevB.47.1651","article-title":"Theory of Polarization of Crystalline Solids","volume":"47","author":"Vanderbilt","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1103\/RevModPhys.66.899","article-title":"Macroscopic Polarization in Crystalline Dielectrics: The Geometric Phase Approach","volume":"66","author":"Resta","year":"1994","journal-title":"Rev. Mod. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1103\/RevModPhys.73.515","article-title":"Phonons and Related Crystal Properties from Density-Functional Perturbation Theory","volume":"73","author":"Baroni","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"30764","DOI":"10.1039\/D2RA05660G","article-title":"Theoretical Study on the Stability, Ferroelectricity and Photocatalytic Properties of CaBiO3","volume":"12","author":"Xu","year":"2022","journal-title":"RSC Adv."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1107\/S0108767305040286","article-title":"Bilbao Crystallographic Server. II. Representations of Crystallographic Point Groups and Space Groups","volume":"62","author":"Aroyo","year":"2006","journal-title":"Acta Crystallogr. A"},{"key":"ref_31","first-page":"186","article-title":"A New Computer Tool at the Bilbao Crystallographic Server to Detect and Characterize Pseudosymmetry","volume":"226","author":"Capillas","year":"2011","journal-title":"Z. F\u00fcr Krist. Cryst. Mater."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"100901","DOI":"10.1063\/5.0037617","article-title":"Next Generation Ferroelectric Materials for Semiconductor Process Integration and Their Applications","volume":"129","author":"Mikolajick","year":"2021","journal-title":"J. Appl. Phys."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1038\/s41586-020-2649-2","article-title":"Array Programming with NumPy","volume":"585","author":"Harris","year":"2020","journal-title":"Nature"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1016\/j.mattod.2019.03.014","article-title":"Tuning Perovskite Oxides by Strain: Electronic Structure, Properties, and Functions in (Electro)Catalysis and Ferroelectricity","volume":"31","author":"Hwang","year":"2019","journal-title":"Mater. Today"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"257601","DOI":"10.1103\/PhysRevLett.95.257601","article-title":"Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics","volume":"95","author":"Ederer","year":"2005","journal-title":"Phys. Rev. Lett."}],"container-title":["Crystals"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4352\/13\/9\/1403\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T20:54:40Z","timestamp":1760129680000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4352\/13\/9\/1403"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,9,21]]},"references-count":35,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2023,9]]}},"alternative-id":["cryst13091403"],"URL":"https:\/\/doi.org\/10.3390\/cryst13091403","relation":{},"ISSN":["2073-4352"],"issn-type":[{"type":"electronic","value":"2073-4352"}],"subject":[],"published":{"date-parts":[[2023,9,21]]}}}