AB INITIO DERIVATION OF INTERATOMIC INTERACTIONS IN TRANSITION METALS
Author(s): Z.Gurskii (Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine), J.Krawczyk (Opole University, 48 Oleska Str., 45-052 Opole, Poland)
An approach to the ab-initio calculation of many-body interatomic potentials in transition metals (TM) is developed. It is based on utilizing the local spin density approximation and linear superposition assumption for the density of the valence electrons. The analytic expressions for the spin dependent pair and triplet interatomic interactions are given. The many-body potentials for three particles and four particles are shown to be indirect and to describe interactions of the same spin orientation.
Key words: local spin density, total energy functional, many-body
PACS: 34.20.Cf, 71.15.Mb, 71.15.Nc, 71.20.Be
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