First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN  

SmN晶体的电子多构和高压相变的第一性原理

作　　者：郝爱民[1] 白静[1] 罗绍华[1] 齐西伟[1] 

机构地区：[1]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

出　　处：《Chinese Journal of Chemical Physics》2016年第2期219-222,I0001,I0002,共6页化学物理学报（英文）

摘　　要：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 elec- tronic properties of Stun 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 Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun 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.

关 键 词：constants First principles calculation Electronic property Phase stability ELASTIC 

分 类 号：O[理学]