Paper Title:

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

Periodical Solid State Phenomena (Volume 171)
Main Theme Latest Trends in Condensed Matter Physics
Edited by R. K. Singhal
Pages 67-77
DOI 10.4028/www.scientific.net/SSP.171.67
Citation Nikita Rathod et al., 2011, Solid State Phenomena, 171, 67
Online since May, 2011
Authors Nikita Rathod, S.D. Gupta, Sanjeev K. Gupta, Prafulla K. Jha
Keywords Carbide, Density Function Theory (DFT), Phonon, Thermal Property
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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.