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

被引：1
作者：
Liu, Lili [1 ,2 ]
Wu, Xiaozhi [2 ,3 ]
Xu, Weiwei [2 ]
Wang, Rui [2 ]
Shu, Chunjun [1 ]
Liu, Dingxing [1 ]
机构：
[1] Chongqing Three Gorges Univ, Dept Phys, Wanzhou Qu 404100, Peoples R China
[2] Chongqing Univ, Inst Struct & Funct, Shapingba Qu 401331, Peoples R China
[3] Chongqing Univ, Coll Mat Sci & Engn, Shapingba Qu 400044, Peoples R China
来源：
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2018年 / 31卷 / 06期
关键词：
YNi2B2C; LuNi2B2C; Thermodynamic properties; First-principles; TOTAL-ENERGY CALCULATIONS; INITIO LATTICE-DYNAMICS; ELECTRONIC-STRUCTURE; PRESSURE-DEPENDENCE; SUPERCONDUCTIVITY; NI; COMPRESSIBILITIES;
D O I：
10.1007/s10948-017-4442-5
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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.
引用
收藏
页码：1925 / 1931
页数：7
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