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

doi:10.1088/1674-1056/26/4/046302

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.

Keywords: phonon Born effective charge dielectric permittivity linear response theory

Received: 10 December 2016
Revised: 20 January 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	63.20.-e	(Phonons in crystal lattices)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)

Fund: 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).

Corresponding Authors: You Yu
E-mail: yy2012@cuit.edu.cn

Cite this article:

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) Lattice dynamics properties of chalcopyrite ZnSnP₂: Density-functional calculations by using a linear response theory 2017 Chin. Phys. B 26 046302

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

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