首页 | 本学科首页   官方微博 | 高级检索  
     检索      


First principles study of isostructural phase transition in Sb2Te3 under high pressure
Authors:Kun Zhao  Yi Wang  Yu Sui  Chao Xin  Xianjie Wang  Yang Wang  Zhiguo Liu  Bingsheng Li
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
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)
Keywords:isostructural phase transitions  first‐principles calculations  Barder charges  Sb2Te3  pressure
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号