First-principles calculations on the elastic and thermodynamic properties of NbN

doi:10.1088/1674-1056/21/12/127103

Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 127103-127103.doi: 10.1088/1674-1056/21/12/127103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles calculations on the elastic and thermodynamic properties of NbN

任达华, 程新路

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2012-04-12 修回日期:2012-05-16 出版日期:2012-11-01 发布日期:2012-11-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

First-principles calculations on the elastic and thermodynamic properties of NbN

Ren Da-Hua (任达华), Cheng Xin-Lu (程新路)

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2012-04-12 Revised:2012-05-16 Online:2012-11-01 Published:2012-11-01
Contact: Cheng Xin-Lu E-mail:chengxl@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

摘要/Abstract

摘要： The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory (DFT). The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a₀, bulk modulus B₀, and the pressure derivative of bulk modulus B₀' of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of (V-V₀)/V₀ to the temperature and the pressure, and the relations of the heat capacity C_V and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20×10^-6/K at 300 K and 0 GPa.

关键词: NbN density functional theory, quasi-harmonic Debye model, elastic constants thermodynamic properties

Abstract: The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory (DFT). The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a₀, bulk modulus B₀, and the pressure derivative of bulk modulus B₀' of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of (V-V₀)/V₀ to the temperature and the pressure, and the relations of the heat capacity C_V and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20×10^-6/K at 300 K and 0 GPa.

Key words: NbN density functional theory, quasi-harmonic Debye model, elastic constants thermodynamic properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

62.20.de (Elastic moduli) 67.25.bd (Thermodynamic properties)

任达华, 程新路. First-principles calculations on the elastic and thermodynamic properties of NbN[J]. Chin. Phys. B, 2012, 21(12): 127103-127103.

Ren Da-Hua (任达华), Cheng Xin-Lu (程新路). First-principles calculations on the elastic and thermodynamic properties of NbN[J]. Chin. Phys. B, 2012, 21(12): 127103-127103.

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First-principles calculations on the elastic and thermodynamic properties of NbN

First-principles calculations on the elastic and thermodynamic properties of NbN

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