Bose S. K., Jepsen O., Andersen O. K.

Brock Univ Dept Phys St Catharines L2s 3a1 Ontario Canada
Max Planck Inst Festkorperforsch W-7000 Stuttgart 80 Germany

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.

Journal of Physics: Condensed Matter, 6 2145-2158, 1994.

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