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

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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.

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Authors and Affiliations

  1. Department of Physics, Chongqing Three Gorges University, 404100, Wanzhou Qu, China

    Lili Liu, Chunjun Shu & Dingxing Liu

  2. Institute for Structure and Function, Chongqing University, 401331, Shapingba Qu, China

    Lili Liu, Xiaozhi Wu, Weiwei Xu & Rui Wang

  3. College of Materials Science and Engineering, Chongqing University, 400044, Shapingba Qu, China

    Xiaozhi Wu

Authors
  1. Lili Liu
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  2. Xiaozhi Wu
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  3. Weiwei Xu
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  4. Rui Wang
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  5. Chunjun Shu
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  6. Dingxing Liu
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Correspondence to Lili Liu.

Additional information

The work is supported by the Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJ1710252), the Talent Introduction Project of Chongqing Three Gorges University (Grant No. 16RC06), the central university cross project (106112017CDJQJ308822), the Natural Science Foundation of China (11104361), Project supported by Program for Innovation Team Building at Institutions of Higher Education in Chongqing (CXTDX201601034).

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Liu, L., Wu, X., Xu, W. et al. Phonon and Thermodynamic Properties in YNi2B2C and LuNi2B2C from First-Principles Study. J Supercond Nov Magn 31, 1925–1931 (2018). https://doi.org/10.1007/s10948-017-4442-5

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  • DOI: https://doi.org/10.1007/s10948-017-4442-5

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