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SmN晶体的电子结构和高压相变的第一性原理
引用本文:郝爱民,白静,罗绍华,齐西伟.SmN晶体的电子结构和高压相变的第一性原理[J].化学物理学报,2016,29(2):219-222.
作者姓名:郝爱民  白静  罗绍华  齐西伟
作者单位:河北省电介质与电解质功能材料重点实验室, 东北大学秦皇岛分校资源与材料学院, 秦皇岛 066004,河北省电介质与电解质功能材料重点实验室, 东北大学秦皇岛分校资源与材料学院, 秦皇岛 066004,河北省电介质与电解质功能材料重点实验室, 东北大学秦皇岛分校资源与材料学院, 秦皇岛 066004,河北省电介质与电解质功能材料重点实验室, 东北大学秦皇岛分校资源与材料学院, 秦皇岛 066004
基金项目:This work was supported by the Natural Science Foundation of Hebei Province (No.A2014501010 and No.E2013501135), the Program for New Century Excellent Talents in University (No.NCET-10-0304), and the Special Fund for Basic Scientific Research of Central Colleges, Northeastern University (No.N100123003 and No.N120523001).
摘    要:利用基于密度泛函理论的第一性原理,研究了SmN晶体的电子结构和高压相变. SmN晶体的电子结构具有半金属特征,多数自旋电子显示金属导电性,少数自旋电子显示半导体导电性. 高压相变的结果显示,SmN晶体经历从NaCl型(B1)到CsCl型(B2)结构转变的压致结构相变,相变压力117 GPa. 弹性系数的结果显示,在环境压力下SmN晶体的弹性系数满足玻恩稳定条件,标志着B1相是力学稳定结构. 声子谱结果显示,在环境压力下B1相是热力学稳定结构,与弹性系数的计算结果一致.

关 键 词:第一性原理计算  电子结构性质  结构稳定性  弹性系数
收稿时间:7/7/2015 12:00:00 AM
修稿时间:2015/10/8 0:00:00

First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN
Ai-min Hao,Jing Bai,Shao-hua Luo and Xi-wei Qi.First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN[J].Chinese Journal of Chemical Physics,2016,29(2):219-222.
Authors:Ai-min Hao  Jing Bai  Shao-hua Luo and Xi-wei Qi
Affiliation:Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province, School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangda 066004, China,Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province, School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangda 066004, China,Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province, School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangda 066004, China and Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province, School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangda 066004, China
Abstract:An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The electronic properties of SmN show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that SmN undergoes a pressure-induced phase transition from NaCl-type (B1) to CsCl-type structure (B2) at 117 GPa. The elastic constants of SmN satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.
Keywords:First principles calculation  Electronic property  Phase stability  Elastic constants
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