高压下TiN等结构相变的第一性原理研究

车立新; 李岩; 崔田; 张淼; 牛英利; 马琰铭; 邹广田

doi:10.11858/gywlxb.2006.03.001

高压下TiN等结构相变的第一性原理研究

doi: 10.11858/gywlxb.2006.03.001

1.
白城师范学院物理系，吉林白城 137000；
2.
吉林大学超硬材料国家重点实验室，吉林长春 130012

详细信息

通讯作者:
马琰铭

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出版历程
- 收稿日期: 2005-10-09
- 修回日期: 2005-12-17
- 发布日期: 2006-09-05

First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure

1.
Physics Department of Baicheng Normal School, Baicheng 137000, China;
2.
National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

More Information

Corresponding author: MA Yan-Ming

摘要

摘要: 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0～12 GPa 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。
- 等结构相变 /
- 电子能带 /
- 声子色散关系
Abstract: The equation of state, electronic and phonon band structure of TiN under high pressures have been studied using the pseudopotential plane-wave method and linear response theory within the density functional theory. The band structure with increasing pressure indicates that there is no electronic topological transition (ETT) with pressure. There exists soft modes in the phonon spectra for TiN at ambient condition, but these soft modes don't decrease further with increasing pressure. From these results, we conclude that the experimentally observed isostructural phase transition for TiN at the pressure range of 0~12 GPa is not due to the ETT and the phonon softening.
- isostructural phase transition /
- electronic bandstructure /
- phonon dispersion curve

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参考文献(24)

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