Calculation of the density of states of transition metal monosilicides by a first-principle pseudopotential method using plane-wave basis

The density of states (DOS) of transition metal monosilicides of the following types of structures have been calculated; FeSi, CrB, FeB and MnP. The DOS curves of FeSi and CoSi in an equilibrium structure have a gap or quite low values at the Fermi level. The DOS of MnSi is split at the Fermi level by spin-polarization. The Fermi levels of ScSi, YSi (IIIa Group) with a CrB type structure, LaSi (IIIa Group) with an FeB type structure, and TiSi (IVa Group) with an FeB type structure are located just in the dip or in the region of relatively low DOS values. The Fermi level of equilibrium for RhSi and IrSi with a MnP-type structure lies in the region out of high DOS values but that of hypothetical CoSi with the same type of structure does not. Thus, the principle of ' the DOS at the Fermi level would be, hopefully, smaller in an energetically-favored structure ' is valid in these silicides. (C) 2001 Elsevier Science Ltd. All rights reserved.