{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["35(4)"],"submitter":["Monacelli L"],"pubmed_abstract":["CsSnI<sub>3</sub> is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relative thermodynamic stability between the two structures with a first-principles sampling of the CsSnI<sub>3</sub> finite-temperature phase diagram, discovering how it is driven by anomalously large quantum and anharmonic ionic fluctuations. Thanks to a comprehensive treatment of anharmonicity, the simulations deliver a remarkable agreement with known experimental data for the transition temperatures of the orthorhombic, rhombohedral, and cubic perovskite structures and the thermal expansion coefficient. We disclose how the perovsk"],"journal":["Chemistry of materials : a publication of the American Chemical Society"],"pagination":["1702-1709"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9979598"],"repository":["biostudies-literature"],"pubmed_title":["First-Principles Thermodynamics of CsSnI<sub>3</sub>."],"pmcid":["PMC9979598"],"pubmed_authors":["Marzari N","Monacelli L"],"additional_accession":[]},"is_claimable":false,"name":"First-Principles Thermodynamics of CsSnI<sub>3</sub>.","description":"CsSnI<sub>3</sub> is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relative thermodynamic stability between the two structures with a first-principles sampling of the CsSnI<sub>3</sub> finite-temperature phase diagram, discovering how it is driven by anomalously large quantum and anharmonic ionic fluctuations. Thanks to a comprehensive treatment of anharmonicity, the simulations deliver a remarkable agreement with known experimental data for the transition temperatures of the orthorhombic, rhombohedral, and cubic perovskite structures and the thermal expansion coefficient. We disclose how the perovsk","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2025-05-29T16:30:18.973Z","creation":"2025-04-06T03:42:06.45Z"},"accession":"S-EPMC9979598","cross_references":{"pubmed":["36873625"],"doi":["10.1021/acs.chemmater.2c03475"]}}