Physics of the Solid State, Vol. 45, No. 2, 2003, pp. 201–206. Translated from Fizika Tverdogo Tela, Vol. 45, No. 2, 2003, pp. 193–197. Original Russian Text Copyright © 2003 by KurganskiÏ, Pereslavtseva, Levitskaya. SEMICONDUCTORS AND DIELECTRICS Fermi Surface and Electrical Characteristics of Molybdenum Disilicide S. I. KurganskiÏ, N. S. Pereslavtseva, and E. V. Levitskaya Voronezh State University, Universitetskaya pl. 1, Voronezh, 394006 Russia e-mail:
[email protected] Received April 9, 2002 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 character- istics (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 addi- tional correction. © 2003 MAIK “Nauka/Interperiodica”. 1. INTRODUCTION tional approximation, specifically for the band structure [20, 21, 24], densities of states [17, 20–24], and the Molybdenum disilicide possesses high microhard- Fermi surface [22, 24]. However, none of the first-prin- ness [1], resistance to oxidation during heating both in ciples calculations of the Fermi surface [22, 24] agrees air and in an oxygen flow [1], high thermal stability [2], in full measure with the experiment [19].