Phonon and Thermodynamic Properties in YNi2B2C and LuNi2B2C from First-Principles Study

  • Lili Liu
  • Xiaozhi Wu
  • Weiwei Xu
  • Rui Wang
  • Chunjun Shu
  • Dingxing Liu
Original Paper
  • 44 Downloads

Abstract

The thermodynamic properties of the tetragonal RNi2B2C (R=Y, Lu) are investigated by means of the density-functional theory (DFT) and density-functional perturbation theory (DFPT) within the quasiharmonic approximation (QHA). The phonon dispersion curves and phonon total and partial density of states are studied, and it is found that the phonon branches can be divided into three obvious regions: a low-frequency region (LFR), an intermediate-frequency region (IFR), and a high-frequency region (HFR). The temperature dependence of the various quantities including isothermal bulk modulus, thermal expansion coefficient, and heat capacity is obtained, and the variation features of these quantities with temperature are discussed in detail.

Keywords

YNi2B2LuNi2B2Thermodynamic properties First-principles 

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  • Lili Liu
    • 1
    • 2
  • Xiaozhi Wu
    • 2
    • 3
  • Weiwei Xu
    • 2
  • Rui Wang
    • 2
  • Chunjun Shu
    • 1
  • Dingxing Liu
    • 1
  1. 1.Department of PhysicsChongqing Three Gorges UniversityWanzhou QuChina
  2. 2.Institute for Structure and FunctionChongqing UniversityShapingba QuChina
  3. 3.College of Materials Science and EngineeringChongqing UniversityShapingba QuChina

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