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Title: Electronic properties of MoSi2
Authors: Shugani, Mani
Aynyas, Mahendra
Sanyal, S P
Rajagopalan, M
Keywords: Density functional theory;Band structure;Density of states;Lattice constant;Bulk Modulus;Specific heat
Issue Date: Sep-2013
Publisher: NISCAIR-CSIR, India
Abstract: The electronic structure and ground state properties of MoSi2 have been studied using first principles density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) for exchange correlation have been used for calculation of total energy. The ground state properties such as equilibrium lattice constants (a0, c0), bulk modulus (B), its pressure derivative (B′) are computed. Apart from the density of states N(EF), specific heat coefficient (γ) are also estimated and compared with the experimental data. The density of states at the Fermi level N(EF) is 0.25 states/eV for MoSi2. The band structure and density of states around the Fermi level suggest that this compound is semi-metal in nature. The calculated parameters are found to be in overall good agreement with the experimental data.
Page(s): 634-637
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.51(09) [September 2013]

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