Electronic structure and transport properties of Co(Si1-xMx) (M = Al, P):: First-principles study

In this study, by using the full-potential linear augmented plane wave (FLAPW) method based on the density functional theory (DFT), the lattice parameter of CoSi was calculated theoretically and the calculations of the electronic structures of CoSi and CoSi1-xMx (M = Al, P and x = 0.03125, 0.125) were performed. The calculated lattice parameter of binary CoSi is about 0.27% smaller than the experimental value. Calculated electronic structures show that CoSi is a semi-metal and the density of states (DOS) is very small at the Fermi level. M-doping can tune the Fermi level and the hole pockets and the electron ones, which is very valuable to modulate the transport properties. Based on the calculated electronic structures and our experimental results on CoSi [C.C. Li, W.L. Ren, L.T. Zhang, K. Ito, J.S. Wu, J. Appl. Phys. 98 (2005) 063706], the intrinsic relations between electronic structures and transport properties of CoSi and CoSi1-xAlx, are discussed in detail. The transport properties along main crystallographic directions of binary CoSi and CoSi1-xAlx are experimentally examined. The experimental results show that the electrical resistivity of CoSi-based compounds is anisotropic, while the Seebeck coefficient is almost isotropic. The calculated band structures of CoSi1-xAlx can theoretically interpret the anisotropy of the electrical transport properties. (c) 2006 Elsevier B.V. All rights reserved.