STRUCTURAL AND ELECTRONIC PROPERTIES OF XSi₂ ( X = Cr, Mo, AND W)
Shugani M., Aynyas M., Sanyal S.P.

Поступила в редакцию: 14 Ноября 2014

DOI: 10.7868/S004445101507010X

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The structural and electronic properties of metal silicides XSi₂ ( 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, a₀ and c₀, bulk modulus B, its pressure derivative 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 indicated that XSi₂ compounds are semimetallic in nature. From the present study, we predict the structural and electronic properties of CrSi₂ in the tetragonal phase and indicate that CrSi₂ is energetically more stable than MoSi₂ and WSi₂. Analyzing the bonding properties of the three metal silicides, we observe that WSi₂ has a strong covalent bonding due to W 5d electrons.