Lattice dynamics and thermal conductivity of cesium chloride via first-principles investigation
作者: Cui HeCui-E HuTian ZhangYuan-Yuan QiXiang-Rong Chen
作者单位: 1Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu610065, China
2College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing400047, China
3College of Science, Henan University of Technology, Zhengzhou450001, China
刊名: Solid State Communications, 2016
来源数据库: Elsevier Journal
DOI: 10.1016/j.ssc.2016.12.004
关键词: Lattice thermal conductivityPhonon spectrumDensity functional theory
原始语种摘要: Abstract(#br)The lattice thermal conductivity of CsCl crystal is theoretically investigated from a first-principles theoretical approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the harmonic and anharmonic interatomic force constants. Phonon frequencies, velocities, and specific heat capacity as well as anharmonic properties are then obtained and applied to calculate the bulk thermal conductivity of CsCl crystal at the temperatures ranging from 20K to 700K. The calculated lattice thermal conductivity 1.14W/mK of CsCl at room temperature agrees well with the experimental value, demonstrating that this parameter-free approach can provide...
全文获取路径: Elsevier  (合作)
影响因子:1.534 (2012)

  • conductivity 传导率
  • thermal 热的
  • interatomic 原子间的
  • obtain 获得
  • anharmonic 非低的
  • crystal 晶体
  • parameter 参数
  • lattice 
  • investigation 研究
  • iterative 迭代