Structural and electronic properties of XSi2 (X = Cr, Mo, and W)

The structural and electronic properties of metal silicides XSi 2 (X = Cr, Mo, and W), which crystallize in tetragonal structure, are investigated systematically using the first-principle density functional theory. The total energies are computed as a function of volume and fitted to the Birch equat...

Full description

Saved in:
Bibliographic Details
Published in:Journal of experimental and theoretical physics 2015-07, Vol.121 (1), p.104-109
Main Authors: Shugani, Mani, Aynyas, Mahendra, Sanyal, S. P.
Format: Article
Language:English
Subjects:
Classical and Quantum Gravitation
Disorder
Elementary Particles
Order
Particle and Nuclear Physics
Phase Transition in Condensed System
Physics
Physics and Astronomy
Quantum Field Theory
Relativity Theory
Solid State Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural and electronic properties of metal silicides XSi 2 (X = Cr, Mo, and W), which crystallize in tetragonal structure, are investigated systematically using the first-principle density functional theory. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground-state properties such as equilibrium lattice constants a 0 and c 0 , bulk modulus B , its pressure derivative B , B ′, and the density of states at the Fermi level, N ( E F ), are calculated and compared with other experimental and theoretical results, showing good agreement. The calculated band structure indicates that XSi 2 compounds are semimetallic in nature. From the present study, we predict the structural and electronic properties of CrSi 2 in the tetragonal phase and indicate that CrSi 2 is energetically more stable than MoSi 2 and WSi 2 . Analyzing the bonding properties of the three metal silicides, we observe that WSi 2 has a strong covalent bonding due to W 5 d electrons.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776115060151