Chinese Journal of Lasers, Volume. 48, Issue 12, 1208003(2021)

Thermal Transport Behavior of Quaternary Nonlinear Optical Crystal Li2BaSnS4: First Principle Investigation

Guojun Liang1, Yanlu Li1、*, Lei Wei2, Xiufeng Cheng1, and Xian Zhao3、**
Author Affiliations
  • 1Institute of Crystal Materials, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong 250100, China
  • 2Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan, Shandong 250014, China
  • 3Center for Optics Research and Engineering, Shandong University, Qingdao, Shandong 266237, China
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    Figures & Tables(8)
    Lattice thermal conductivities and phonon mode lattice thermal conductivities of LiGaS2 and Li2BaSnS4. (a) Temperature-dependent lattice thermal conductivities of LiGaS2 and Li2BaSnS4 along a, b, and c axis; (b) frequency-dependent phonon mode contribution to the lattice thermal conductivities of LiGaS2 and Li2BaSnS4 along c axis at room temperature (300 K)
    Phonon dispersion and phonon density of states. (a) Li2BaSnS4; (b) LiGaS2
    Outer group product of group velocities of Li2BaSnS4 and LiGaS2 in frequency domain
    Analysis of strength of bonds of Li2BaSnS4 and LiGaS2. (a) Distribution of electron localization function in plane(01-0) of Li2BaSnS2; (b) distribution of electron localization function in plane (010) of LiGaS2; (c) crystal orbital Hamilton population of Sn-S and Ga-S
    Crystal structures. (a) Li2BaSnS4; (b) LiGaS2
    Phonon lifetime. (a) Phonon lifetime of Li2BaSnS4 and LiGaS2; (b) phonon lifetime of normal progress and umklapp progress of LiGaS2; (c) phonon lifetime of normal progress and umklapp progress of Li2BaSnS4
    Phonon anharmonic properties of Li2BaSnS4 and LiGaS2. (a) Mode Grüneisen parameters of Li2BaSnS4 and LiGaS2 in frequency domain; (b) weighted joint density of states of Li2BaSnS4 and LiGaS2
    • Table 1. Contributions of TA1, TA2, LA phonons, low-frequency optical phonons, and other optical phonons to total lattice thermal conductivities of LiGaS2 and Li2BaS

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      Table 1. Contributions of TA1, TA2, LA phonons, low-frequency optical phonons, and other optical phonons to total lattice thermal conductivities of LiGaS2 and Li2BaS

      CompoundContribution /%
      TA1TA2LALow-frequency optical phononsOther optical phonons
      LiGaS212.719.115.847.15.3
      Li2BaSnS420.318.519.831.010.4
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    Guojun Liang, Yanlu Li, Lei Wei, Xiufeng Cheng, Xian Zhao. Thermal Transport Behavior of Quaternary Nonlinear Optical Crystal Li2BaSnS4: First Principle Investigation[J]. Chinese Journal of Lasers, 2021, 48(12): 1208003

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    Paper Information

    Category: nonlinear optics

    Received: Feb. 5, 2021

    Accepted: Mar. 9, 2021

    Published Online: Jun. 7, 2021

    The Author Email: Li Yanlu (liyanlu@sdu.edu.cn), Zhao Xian (xianzhao@sdu.edu.cn)

    DOI:10.3788/CJL202148.1208003

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