外压力下TiN电子结构的第一性原理研究

材料导报, 2014, 28(2): 155-159.

外压力下TiN电子结构的第一性原理研究

谭心 ^1, , 王洋洋 ^2, , 贾亦超 ^3, , 李瑜庆 ^4,

1.东北大学机械工程与自动化学院,沈阳110004;内蒙古科技大学机械工程学院,包头014010

2.内蒙古科技大学机械工程学院,包头014010

3.内蒙古科技大学机械工程学院,包头014010

4.内蒙古科技大学机械工程学院,包头014010

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

关键词： TiN , 第一性原理 , 高压 , 电子结构

First-Principles Study on Electronic Structure of TiN Under Pressure

TAN Xin ^1, , WANG Yangyang ^2, , JIA Yichao ^3, , LI Yuqing ^4,

1.东北大学机械工程与自动化学院,沈阳110004;内蒙古科技大学机械工程学院,包头014010

2.内蒙古科技大学机械工程学院,包头014010

3.内蒙古科技大学机械工程学院,包头014010

4.内蒙古科技大学机械工程学院,包头014010

Keywords： TiN , first-principle , high pressure , electronic structure

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350 GPa,并研究了fcc-TiN的力学稳定性.对fcc-TiN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.

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