Paper Title:
First-Principles Study of Structural, Electronic, Elastic, Phonon, and Thermodynamical Properties of the Niobium Carbide
  Abstract

A detailed theoretical study of structural, electronic and vibrational properties of niobium carbide are carried out in rocksalt phase using the density functional theory implemented in ABINIT code. The calculated structural parameters like lattice constant and bulk modulus agree well with the available data. The Zener anisotropy factor (A), Poison's ratio (v), Young’s modulus (Y) and shear modulus (C’) are also presented. The electronic band structure and density of states are presented and discussed in light of bonding nature in NbC. The band structure indicates its metallic nature. The calculated phonon dispersion curves show that the NbC in rocksalt phase has all positive phonons throughout the Brillouin zone. The thermodynamical properties are also presented and discussed.

  Info
Periodical
Solid State Phenomena (Volume 171)
Edited by
R. K. Singhal
Pages
67-77
DOI
10.4028/www.scientific.net/SSP.171.67
Citation
N. Rathod, S.D. Gupta, S. K. Gupta, P. K. Jha, "First-Principles Study of Structural, Electronic, Elastic, Phonon, and Thermodynamical Properties of the Niobium Carbide", Solid State Phenomena, Vol. 171, pp. 67-77, 2011
Online since
May 2011
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