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• W2158870757 startingPage "12022" @default.
• W2158870757 abstract "The volume-pressure behavior for the alpha-CrCl(2) phase is studied at the density functional level of theory. The calculations predict a metallic phase transition at 15 GPa from a generalized gradient approximation. The addition of an on-site Hubbard repulsion term shifts this transition to 35 GPa. Higher pressure leads to significant changes in the octahedral ligand environment around the Cr atoms, changing from a prolate to oblate environment toward the metallic phase, and the local magnetic moments collapse close to the metallic phase transition." @default.
• W2158870757 created "2016-06-24" @default.
• W2158870757 creator A5071867820 @default.
• W2158870757 creator A5089094177 @default.
• W2158870757 date "2009-07-16" @default.
• W2158870757 modified "2023-09-27" @default.
• W2158870757 title "α-CrCl₂ under Pressure: Prediction of a Metallic Phase Transition" @default.
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• W2158870757 doi "https://doi.org/10.1021/jp904325v" @default.
• W2158870757 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19606810" @default.
• W2158870757 hasPublicationYear "2009" @default.
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