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• W2007238946 abstract "A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy band gaps for them, indicating the strong correlation effects for uranium 5f electrons. Taking consideration of the SOC effect results in small reduction on the electronic band gaps of US3 and USe3, but largely changes the energy band shapes around the Fermi energy. As a result, US3 has a direct band gap while USe3 has an indirect one. Our calculations predict that both US3 and USe3 are antiferromagnetic insulators, in agreement with corresponding experimental results. Based on our DFT+U calculations, we systematically present the ground-state electronic, mechanical, and Raman properties for US3 and USe3." @default.
• W2007238946 created "2016-06-24" @default.
• W2007238946 creator A5034099092 @default.
• W2007238946 creator A5047242059 @default.
• W2007238946 creator A5055151897 @default.
• W2007238946 date "2012-12-05" @default.
• W2007238946 modified "2023-10-16" @default.
• W2007238946 title "Electron correlation and spin-orbit coupling effects in US3 and USe3" @default.
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• W2007238946 doi "https://doi.org/10.1063/1.4769077" @default.
• W2007238946 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23231252" @default.
• W2007238946 hasPublicationYear "2012" @default.
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