Phonon and Thermodynamic Properties in YNi{sub 2}B{sub 2}C and LuNi{sub 2}B{sub 2}C from First-Principles Study

Journal Article · Fri Jun 15 04:00:00 EDT 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4442-5· OSTI ID:22771153

Liu, Lili ^[1]; Wu, Xiaozhi; Xu, Weiwei; Wang, Rui ^[2]; Shu, Chunjun; Liu, Dingxing ^[1]

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1. Chongqing Three Gorges University, Department of Physics (China)
2. Chongqing University, Institute for Structure and Function (China)

The thermodynamic properties of the tetragonal RNi{sub 2}B{sub 2}C (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.

• OSTI ID: 22771153
• Journal Information: Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 6 Vol. 31; ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DISPERSIONS
LUTETIUM COMPOUNDS
PERTURBATION THEORY
PHONONS
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
TETRAGONAL LATTICES
THERMAL EXPANSION
VARIATIONS
YTTRIUM COMPOUNDS