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 represen ting liquid 3d transition metals Cr, Mn, Fe, Co, and Ni is calculated using the first-principles tight-binding linear-muffin-tin-orbitals (T B-LMTO) basis in conjunction with the recursion method. Results for de nsities of states and spectral functions are presented. The electrical resistivities of these liquid metals are calculated using the Kubo-Gr eenwood formula and the recursion method applied to the TB-LMTO Hamilt onians for the 600-particle clusters. This is a parameter-free first-p rinciples calculation of the dc electrical transport property of liqui d transition metals based on density-functional theory. Partial decomp osition of the conductivity, in order to assess the separate contribut ions from the (TB-LMTO) s, p, and d states, is discussed. Except for l iquid Ni, the calculated resistivities are in excellent agreement with the experimental values. Sources of error in our calculation are disc ussed and ways of improving the results for systems such as liquid Ni in future calculations are suggested.