外压力下TiN电子结构的第一性原理研究  

First-Principles Study on Electronic Structure of TiN Under Pressure

作　　者：谭心[1,2] 王洋洋[2] 贾亦超[2] 李瑜庆[2] 

机构地区：[1]东北大学机械工程与自动化学院,沈阳110004 [2]内蒙古科技大学机械工程学院,包头014010

出　　处：《材料导报》2014年第2期155-159,共5页Materials Reports

基　　金：国家自然科学基金(50845065);内蒙古自然科学基金(2009MS0812);内蒙古自治区高等学校科学研究项目(NJ10103);内蒙古科技大学创新基金(2009NC028)

摘　　要：利用基于密度泛函理论的赝势平面波方法,研究了fcc-TiN在不同压力下的稳定性以及电子结构。通过焓压计算得到TiN由fcc结构到bcc结构的相变压力值约为350GPa,并研究了fcc-TiN的力学稳定性。对fccTiN以及bcc-TiN的电子结构进行计算,对得到的电荷密度、能带结构以及电子态密度进行综合分析和比较,发现随着压力的增加TiN的金属性降低。The fcc-TiN equilibrium state and stability under different pressures and electronic structure were studied using the plane wave pseudo potential method based on the density functional theory.The transition pressure is approximately 350 GPa of TiN from the fcc structure to bcc structure by calculated enthalpy and pressure,and the mechanical stability of the fcc-TiN was calculated.Furthermore,fcc-TiN and bcc-TiN electronic structure was calculated,the charge density figure,energy band structure and density of electronic states were comprehensively analyzed and compared,indicating that with the increasing of pressure,the metallicity of fcc-TiN reduced.

关 键 词：TIN 第一性原理 高压 电子结构 

分 类 号：O482[理学—固体物理]