中国物理B ›› 2017, Vol. 26 ›› Issue (4): 46302-046302.doi: 10.1088/1674-1056/26/4/046302

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory

You Yu(虞游), Yu-Jing Dong(董玉静), Yan-Hong Shen(沈艳红), Guo-Dong Zhao(赵国栋), Xiao-Lin Zheng(郑小林), Jia-Nan Sheng(盛佳南)   

  1. 1 College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
    2 School of Science and Technology, Xinyang University, Xinyang 464000, China
  • 收稿日期:2016-12-10 修回日期:2017-01-20 出版日期:2017-04-05 发布日期:2017-04-05
  • 通讯作者: You Yu E-mail:yy2012@cuit.edu.cn
  • 基金资助:
    Project supported by the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University (Grant No. JSWL2014KFZ01), the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No. 16ZB0209), the Scientific Research Foundation of Chengdu University of Information Technology, China (Grant No. J201611), and the National Natural Science Foundation of China (Grant No. 11547224).

Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory

You Yu(虞游)1, Yu-Jing Dong(董玉静)2, Yan-Hong Shen(沈艳红)1, Guo-Dong Zhao(赵国栋)1, Xiao-Lin Zheng(郑小林)1, Jia-Nan Sheng(盛佳南)1   

  1. 1 College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
    2 School of Science and Technology, Xinyang University, Xinyang 464000, China
  • Received:2016-12-10 Revised:2017-01-20 Online:2017-04-05 Published:2017-04-05
  • Contact: You Yu E-mail:yy2012@cuit.edu.cn
  • Supported by:
    Project supported by the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University (Grant No. JSWL2014KFZ01), the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No. 16ZB0209), the Scientific Research Foundation of Chengdu University of Information Technology, China (Grant No. J201611), and the National Natural Science Foundation of China (Grant No. 11547224).

RichHTML

0

PDF (PC)

458

赞

摘要： We present a first-principles study of the structural, dielectric, and lattice dynamical properties for chalcopyrite semiconductor ZnSnP2. The structural properties are calculated using a plane-wave pseudopotential method of density-functional theory. A linear response theory is used to derive Born effective charge tensors for each atom, dielectric constants in low and high frequency limits, and phonon frequencies. We calculate all zone-center phonon modes, identify Raman and infrared active modes, and report LO-TO splitting of the infrared modes. The results show an excellent agreement with experiment and propose several predictive behaviors.

关键词: phonon, Born effective charge, dielectric permittivity, linear response theory

Abstract: We present a first-principles study of the structural, dielectric, and lattice dynamical properties for chalcopyrite semiconductor ZnSnP2. The structural properties are calculated using a plane-wave pseudopotential method of density-functional theory. A linear response theory is used to derive Born effective charge tensors for each atom, dielectric constants in low and high frequency limits, and phonon frequencies. We calculate all zone-center phonon modes, identify Raman and infrared active modes, and report LO-TO splitting of the infrared modes. The results show an excellent agreement with experiment and propose several predictive behaviors.

Key words: phonon, Born effective charge, dielectric permittivity, linear response theory

中图分类号:  (First-principles theory)

  • 63.20.dk
63.20.-e (Phonons in crystal lattices) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion)