燕山大学学报Issue(6)：497-502,6.DOI:10.3969/j.issn.1007-791X.2014.06.004
高压下Bi的第一性原理研究
First principle study of Bismuth under high pressure
摘要
Abstract
By using the algorithm implanted in USPEX code, a stable orthorhombic C4 structure (S. G.:) of Bismuth is found in high pressure. The compression behaviors of the C4 structure as well as the A7 structure, the monoclinic Bi-Ⅱ, the complex incommensurate host-guest Bi-Ⅲand the bcc Bi-Ⅴunder different pressure are calculated. The equation of states and the phase transitions among the structures are obtained. It is found that the structure at ambient pressure resembles the bcc structure with the former having enthalpy only 10 3 eV/atom lower than that of the latter. As pressure is increased to 50GPa, the enthalpy difference becomes to 10 2 eV/atom. The electron-phonon coupling (EPC) parameter of the C4 and bcc structure under different pressure are calculated, revealing the critical temperatures of superconductivity ( ) of the C4 and bcc structures is 5.8 K and 7.4 K, at ambient pressure and, when the pressure increases to 50 GPa, the temperature becomes 1.5 K and 1.8 K.关键词
Bi/密度泛函理论/相变/超导Key words
Bi/density functional theory/phase transition/superconductivity分类
数理科学引用本文复制引用
董旭,范长增..高压下Bi的第一性原理研究[J].燕山大学学报,2014,(6):497-502,6.基金项目
国家自然科学基金创新研究群体资助项目（51121061）；河北省自然科学基金资助项目（E2014203243）；河北省高等学校自然科学研究重点项目（ZD20131039）；中国电子科技集团公司第四十六研究所创新基金（CJ20140404）；河北省首批青年拔尖人才资助项目；燕山大学“新锐工程”人才支持计划项目 （）
