吉林大学学报（理学版）2011，Vol.49Issue(1)：121-124,4.
常压下Se和Te电子结构和弹性性质的第一性原理计算
First-Principles Calculations on Electronic and Elastic Properties of Se and Te at Ambient Pressure
摘要
Abstract
An investigation on energy band structures, density of states, elastic coefficients and Debye temperature of Se and Te at ambient pressure was conducted via first-principles calculations based on density functional theory (DFT).The results show that Se is an indirect band gap semiconductor and Te is a direct band gap one.The valence bands and conduction bands are mainly the contributions of the outermost p electrons.Moreover, the calculated results of elastic coefficients indicate that the hexagonal structures of Se and Te are mechanically stable at ambient pressure, and their Debye temperatures are 263 K and 315 K,respectively.关键词
第一性原理计算/能带结构/弹性系数/德拜温度Key words
first-principles calculation/ energy band structure/ elastic coefficient/ Debye temperature分类
数理科学引用本文复制引用
刘浩,王晓明,朱岩,郝爱民..常压下Se和Te电子结构和弹性性质的第一性原理计算[J].吉林大学学报（理学版）,2011,49(1):121-124,4.基金项目
国家重点基础研究发展计划973项目基金(批准号:2005CB724404)、中国博士后科学基金(批准号:20090450924)和河北科技师范学院博士启动基金(批准号:2008YB001). （批准号:2005CB724404）
