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高压下TiN等结构相变的第一性原理研究

DOI: 10.11858/gywlxb.2006.03.001, PP. 225-229

Keywords: 等结构相变,电子能带,声子色散关系

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Abstract:

利用基于密度泛函理论的赝势平面波方法和线性响应理论,研究了TiN的物态方程、电子能带结构和声子色散曲线随压强的变化关系。结果表明:TiN的电子能带结构并未随着压强的增加而出现反常,没有出现电子的拓扑结构相变;零压下出现软化的声子模式并没有随着压强的增加而继续软化。因此可以认为在0~12GPa压强范围内,TiN发生等结构相变的原因不是由于电子的拓扑形貌发生变化和声子软化引起的。

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