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2017 Volume 26 Issue 4
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You Yu, Yu-Jing Dong, Yan-Hong Shen, Guo-Dong Zhao, Xiao-Lin Zheng, Jia-Nan Sheng. 2017: Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory, Chinese Physics B, 26(4): 307-312. doi: 10.1088/1674-1056/26/4/046302
Citation: You Yu, Yu-Jing Dong, Yan-Hong Shen, Guo-Dong Zhao, Xiao-Lin Zheng, Jia-Nan Sheng. 2017: Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory, Chinese Physics B, 26(4): 307-312. doi: 10.1088/1674-1056/26/4/046302
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Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory

  • College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China

  • School of Science and Technology, Xinyang University, Xinyang 464000, China

  • Available Online: 30/12/2017
  • Fund Project: the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province,Yibin University(Grant JSWL2014KFZ01)%the Scientific Research Fund of Sichuan Provincial Education Department,China(Grant 16ZB0209)%the Scientific Research Foundation of Chengdu University of Information Technology,China(Grant J201611)%the National Natural Science Foundation of China(Grant 11547224)
  • 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 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.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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

  • Available Online: 30/12/2017

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 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.

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