Fermi surface and electrical characteristics of molybdenum disilicide

Abstract

Semirelativistic self-consistent calculations of the electronic structure of MoSi2 are performed within the framework of the linearized augmented-plane-wave (APW) method in the local density functional approximation. The results of investigations of the band structure, the Fermi surface, and electrical characteristics (effective cyclotron masses, the conductivity anisotropy constant, the mean free path, and the coefficient γ of the heat capacity component linear in temperature) are reported. The Fermi surface consists of two sheets, namely, an electron sheet and a hole sheet. The extreme sectional areas of the Fermi surface agree well with the experimental data on the de Haas-van Alphen effect. The results of first-principles calculations need no additional correction.