First-principles calculations of electronic and structural properties of LaN under high pressure

摘要：

　　An investigation on the electronic structures and structural stability of LaN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT).At elevated pressures LaN is predicted to undergo a structural phase transition from NaCl-type to CsCl-type structure.The predicted transition pressure is 65 GPa.The result of elastic constants indicates that the NaCl-type structure is mechanically a stable structure and the CsCl-type strcture is not mechanically a stable one.The calculated band structure of LaN is semimetallic.the conduction and valence bands.

关键词： structure transition electronic structure high pressure first-principles calculations

作者: YANG Xiaocui LIU Fang LUO Xiangyi LIN Hongyu XlAO Junping

作者单位: College of Physics,Baicheng Normal College,Baicheng 137000,China State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012,China

会议类型: 国际会议

会议名称: 2013 International Conference on Process Equipment,Mechatronics Engineering and Material Science(2013过程装备,机电工程与材料科学国际学术会议)

会议地点: 武汉

会议语种:英文

页码: 563-566

在线出版日期: 2013-06-15（万方平台首次上网日期，不代表论文的发表时间）