AN ELECTRONIC-STRUCTURE AND RESISTIVITY CALCULATION FOR LIQUID LA

We present a first-principles parameter-free calculation of the electronic densities of states, spectral functions and electrical resistivity of liquid La based on the tight-binding linear muffin-tin orbitals (TB LMTO) and the recursion method. Computer-generated 600-particle cubic clusters are used as models of liquid La. Electrical resistivity is calculated using the Kubo-Greenwood formula and the recursion method applied to the TB-LMTO Hamiltonians for the model clusters. Partial decomposition of conductivity, in order to assess the separate contributions from the (TB-LMTO) s, p and d states, is presented. The contribution of the cross channels (s-p, p-d, and s-d) to the diffusivity function is found to be substantial and negative, reducing the total value of the conductivity by almost 50%. The calculated resistivity is about 23% in excess of the measured value. Sources of error in our calculation are discussed and ways of improving the results within the framework of the TB-LMTO scheme are suggested.