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Title: Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)

The structural and electronic properties of metal silicides XSi{sub 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{sub 0} and c{sub 0}, bulk modulus B, its pressure derivative B, B′, and the density of states at the Fermi level, N(E{sub F}), are calculated and compared with other experimental and theoretical results, showing good agreement. The calculated band structure indicates that XSi{sub 2} compounds are semimetallic in nature. From the present study, we predict the structural and electronic properties of CrSi{sub 2} in the tetragonal phase and indicate that CrSi{sub 2} is energetically more stable than MoSi{sub 2} and WSi{sub 2}. Analyzing the bonding properties of the three metal silicides, we observe that WSi{sub 2} has a strong covalent bonding due to W 5d electrons.
Authors:
 [1] ;  [2] ;  [3]
  1. Sadhu Vaswani College, Bairagarh, Department of Physics (India)
  2. C. S. A. Govt. P. G. College, Department of Physics (India)
  3. Barkatullah University, Department of Physics (India)
Publication Date:
OSTI Identifier:
22472195
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 121; Journal Issue: 1; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHROMIUM SILICIDES; COMPARATIVE EVALUATIONS; COVALENCE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONS; EQUATIONS OF STATE; FERMI LEVEL; GROUND STATES; LATTICE PARAMETERS; MOLYBDENUM SILICIDES; TETRAGONAL LATTICES; TUNGSTEN SILICIDES