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First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN
Ai-min Hao, Jing Bai, Shao-hua Luo, Xi-wei Qi
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.
Key words:  First principles calculation  Electronic property  Phase stability  Elastic constants
FundProject: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).
SmN晶体的电子结构和高压相变的第一性原理
郝爱民, 白静, 罗绍华, 齐西伟
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
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
DOI:10.1063/1674-0068/29/cjcp1507143
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