ЖЭТФ, Том 148,
стр. 120 (Июль 2015)
(Английский перевод - JETP,
Vol. 121, No 1,
доступен on-line на www.springer.com
STRUCTURAL AND ELECTRONIC PROPERTIES OF XSi2 ( X = Cr, Mo, AND W)
Shugani M., Aynyas M., Sanyal S.P.
Поступила в редакцию: 14 Ноября 2014
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(EF), 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.