{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,3]],"date-time":"2026-05-03T07:04:40Z","timestamp":1777791880372,"version":"3.51.4"},"reference-count":68,"publisher":"AIP Publishing","issue":"2","funder":[{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["2018M3D1A1058536"],"award-info":[{"award-number":["2018M3D1A1058536"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010663","name":"H2020 European Research Council","doi-asserted-by":"publisher","award":["277757"],"award-info":[{"award-number":["277757"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/L000202"],"award-info":[{"award-number":["EP\/L000202"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2020,1,14]]},"abstract":"<jats:p>Metal halide perovskites are promising candidates for next-generation photovoltaic and optoelectronic applications. The flexible nature of the octahedral network introduces complexity when understanding their physical behavior. It has been shown that these materials are prone to decomposition and phase competition, and the local crystal structure often deviates from the average space group symmetry. To make stable phase-pure perovskites, understanding their structure\u2013composition relations is of central importance. We demonstrate, from lattice dynamics calculations, that the 24 inorganic perovskites ABX3 (A = Cs, Rb; B = Ge, Sn, Pb; X = F, Cl, Br, I) exhibit instabilities in their cubic phase. These instabilities include cation displacements, octahedral tilting, and Jahn-Teller distortions. The magnitudes of the instabilities vary depending on the chemical identity and ionic radii of the composition. The tilting instabilities are energetically dominant and reduce as the tolerance factor increases, whereas cation displacements and Jahn-Teller type distortions depend on the interactions between the constituent ions. We further considered representative tetragonal, orthorhombic, and monoclinic perovskite phases to obtain phonon-stable structures for each composition. This work provides insights into the thermodynamic driving force of the instabilities and will help guide computer simulations and experimental synthesis in material screening.<\/jats:p>","DOI":"10.1063\/1.5131575","type":"journal-article","created":{"date-parts":[[2020,1,9]],"date-time":"2020-01-09T09:16:22Z","timestamp":1578561382000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":90,"title":["Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites"],"prefix":"10.1063","volume":"152","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8225-5856","authenticated-orcid":false,"given":"Ruo Xi","family":"Yang","sequence":"first","affiliation":[{"name":"Department of Materials, Imperial College London 1 , Exhibition Road, London SW7 2AZ, United Kingdom"},{"name":"Molecular Foundry, Lawrence Berkeley National Laboratory 2 , 1 Cyclotron Rd., Berkeley, California 94720, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0395-1202","authenticated-orcid":false,"given":"Jonathan M.","family":"Skelton","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Manchester 3 , Manchester M13 9PL, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7093-3266","authenticated-orcid":false,"given":"Estelina L.","family":"da Silva","sequence":"additional","affiliation":[{"name":"Instituto de Dise\u00f1o para la Fabricaci\u00f3n y Producci\u00f3n Automatizada, MALTA Consolider Team, Universitat Polit\u00e8cnica de Val\u00e8ncia 4 , 46022 Valencia, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1938-4430","authenticated-orcid":false,"given":"Jarvist M.","family":"Frost","sequence":"additional","affiliation":[{"name":"Department of Physics, Imperial College London 5 , Exhibition Road, London SW7 2AZ, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5460-7033","authenticated-orcid":false,"given":"Aron","family":"Walsh","sequence":"additional","affiliation":[{"name":"Department of Materials, Imperial College London 1 , Exhibition Road, London SW7 2AZ, United Kingdom"},{"name":"Department of Materials Science and Engineering, Yonsei University 6 , Seoul 120-749, South Korea"}]}],"member":"317","published-online":{"date-parts":[[2020,1,9]]},"reference":[{"key":"2023070203523574700_c1","doi-asserted-by":"publisher","first-page":"1436","DOI":"10.1038\/1821436a0","volume":"182","year":"1958","journal-title":"Nature"},{"key":"2023070203523574700_c2","doi-asserted-by":"publisher","first-page":"1500","DOI":"10.1039\/dt9750001500","volume":"1975","journal-title":"J. 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