Deformation charge distribution and total energy for perowskites |
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| Authors: | K -H Weyrich R Siems |
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| Institution: | (1) Theoretische Physik, Universität des Saarlandes, D-6600 Saarbrücken, Federal Republic of Germany |
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| Abstract: | A microscopic theory of solids is presented which allows the calculation of lattice properties from first principles. The method is based on the Density-Functional-Theory and a new version of the Linear-Muffin-Tin-Orbital method, which includes nonspherical charge distributions in the total energy calculations. Explicit results for BaTiO3 and SrTiO3 are reported. The deformations of the charge density due to a homogeneous volume change and due to a soft mode deformation were determined. Differences between BaTiO and SrTiO3 and the nature of the chemical bonding are discussed. Calculated cohesive energies and lattice constants agree well with experimental data.Dedicated to Prof. Dr. H.E. Müser on the occasion of his 60th birthday |
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