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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