Lattice dynamics properties of chalcopyrite ZnSnP_2：Density-functional calculations by using a linear response theory

We present a first-principles study of the structural,dielectric,and lattice dynamical properties for chalcopyrite semiconductor ZnSnP_2.The structural properties are calculated using a plane-wave pseudopotential method of densityfunctional theory.A linear response theory is used to derive Born effe...

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Bibliographic Details
Published in:中国物理B：英文版 2017, Vol.26 (4), p.307-312
Main Author: 虞游 董玉静 沈艳红 赵国栋 郑小林 盛佳南
Format: Article
Language:English
Subjects:
动力学性质
密度泛函理论
密度泛函计算
晶格
有效电荷
第一原理
线性响应理论
频率范围
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Summary:We present a first-principles study of the structural,dielectric,and lattice dynamical properties for chalcopyrite semiconductor ZnSnP_2.The structural properties are calculated using a plane-wave pseudopotential method of densityfunctional 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.
ISSN:1674-1056
2058-3834