First principles study of isostructural phase transition in Sb2Te3 under high pressure |
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Authors: | Kun Zhao Yi Wang Yu Sui Chao Xin Xianjie Wang Yang Wang Zhiguo Liu Bingsheng Li |
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Institution: | 1. Department of Physics, Harbin Institute of Technology, 150001, P.R. China;2. Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, P.R. China |
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Abstract: | The structural properties, electronic band structure and Bader charge of Sb2Te3 under hydrostatic pressure were simulated using density functional theory in order to study isostructural phase transitions (IPT) in Sb2Te3. The theoretical results showed that the axial ratio c /a did not exhibit any anomaly below 6 GPa. The variations of bond lengths were discontinuous at 2.5 GPa, which suggested considerable changes in interatomic interactions and provided sound support to the IPT. The effective charges of Sb and Te atoms showed significant discontinuous variations at 2.5 GPa, which revealed a strong redistribution of the electronic charge density and considerably changed interactions among bonding atoms. Thus, the IPT is originated from the considerable variation in the electronic charge density. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) |
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Keywords: | isostructural phase transitions first‐principles calculations Barder charges Sb2Te3 pressure |
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