REAL-SPACE CALCULATION OF THE ELECTRICAL-RESISTIVITY OF LIQUID 3D TRANSITION-METALS USING TIGHT-BINDING LINEAR MUFFIN-TIN ORBITALS

The electronic structure of 600-particle model cubic clusters representing liquid 3d transition metals Cr, Mn, Fe, Co, and Ni is calculated using the first-principles tight-binding linear-muffin-tin-orbitals (TB-LMTO) basis in conjunction with the recursion method. Results for densities of states and spectral functions are presented. The electrical resistivities of these liquid metals are calculated using the Kubo-Greenwood formula and the recursion method applied to the TB-LMTO Hamiltonians for the 600-particle clusters. This is a parameter-free first-principles calculation of the dc electrical transport property of liquid transition metals based on density-functional theory. Partial decomposition of the conductivity, in order to assess the separate contributions from the (TB-LMTO) s, p, and d states, is discussed. Except for liquid Ni, the calculated resistivities are in excellent agreement with the experimental values. Sources of error in our calculation are discussed and ways of improving the results for systems such as liquid Ni in future calculations are suggested.