Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)
- Sadhu Vaswani College, Bairagarh, Department of Physics (India)
- C. S. A. Govt. P. G. College, Department of Physics (India)
- Barkatullah University, Department of Physics (India)
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.
- OSTI ID:
- 22472195
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 121, Issue 1; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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