First-principles studies of the superconductivity and vibrational properties of transition-metal nitrides TMN (TM = Ti, V, and Cr)
Document Type
Article
Publication Date
1-15-2014
Abstract
The present paper reports the structural, electronic, phonon and thermodynamical properties of some transition-metal nitrides (TMN: TiN, VN and CrN) by means of first-principles calculations. The computed equilibrium lattice constant and bulk modulus agree well with the available experimental and theoretical data. The electronic band structure and density of states calculations show metallic nature. The phonon frequencies are positive throughout the Brillouin zone for these compounds in rocksalt structure indicating dynamical stability. The calculated electron-phonon coupling constant λ and superconducting transition temperature agree reasonably well with the available experimental data. These compounds behave as a conventional phonon-mediated superconductor. Within the GGA and quasi-harmonic approximation, thermodynamical properties are also investigated. © 2013 Elsevier B.V. All rights reserved.
Publication Title
Materials Chemistry and Physics
Recommended Citation
Gupta, S.,
Gupta, S.,
Soni, H.,
Mankad, V.,
&
Jha, P.
(2014).
First-principles studies of the superconductivity and vibrational properties of transition-metal nitrides TMN (TM = Ti, V, and Cr).
Materials Chemistry and Physics,
143(2), 503-513.
http://doi.org/10.1016/j.matchemphys.2013.08.046
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6859