中国物理B ›› 2008, Vol. 17 ›› Issue (6): 2216-2221.doi: 10.1088/1674-1056/17/6/046

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First-principles calculations for elastic properties of rutile TiO2 under pressure

朱俊1, 陈向荣1, 于景新2, 王艳菊2, 经福谦3   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2007-10-25 修回日期:2007-11-16 出版日期:2008-06-20 发布日期:2008-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

First-principles calculations for elastic properties of rutile TiO2 under pressure

Zhu Jun(朱俊)a)b), Yu Jing-Xin(于景新)b), Wang Yan-Ju(王艳菊)b),Chen Xiang-Rong(陈向荣)a)b)†, and Jing Fu-Qian(经福谦)b)c)   

  1. a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • Received:2007-10-25 Revised:2007-11-16 Online:2008-06-20 Published:2008-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

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摘要： This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO$_{2}$ by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus $B_{0}$ and its pressure derivative $B'_{0}$ are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO$_{2}$ under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants $C_{11}$,$ C_{33}$, $C_{66}$, $C_{12}$ and $C_{13}$ increase, the variation of elastic constant $C_{44}$ is not obvious and the anisotropy will weaken.

关键词: density functional theory, elastic properties, TiO$_{2}$

Abstract: This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO$_{2}$ by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus $B_{0}$ and its pressure derivative $B'_{0}$ are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO$_{2}$ under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants $C_{11}$,$ C_{33}$, $C_{66}$, $C_{12}$ and $C_{13}$ increase, the variation of elastic constant $C_{44}$ is not obvious and the anisotropy will weaken.

Key words: density functional theory, elastic properties, TiO$_{2}$

中图分类号:  (Elasticity)

  • 62.20.D-
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations) 71.20.Ps (Other inorganic compounds) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)