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Tight‐Binding Electronic Theory for Lattice Defects in Transition Metals. Correlation Effects
Author(s) -
MasudaJindo K.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221260223
Subject(s) - vacancy defect , chemistry , condensed matter physics , tight binding , lattice (music) , electronic structure , crystallography , physics , acoustics
A tight‐binding type electronic theory is used to calculate the atomic relaxation (δ R i ), formation and binding energies ( E fv and E bin ) of vacancy‐type lattice defects in transition metals. The short‐range repulsive energies between atomic sites i and j are simulated by the Born‐Mayer potential. An electronic correlation contribution is taken into account using a second‐order perturbation theory within the Hubbard model. It is shown that correlation effects play a significant role in determining the physical properties of the lattice defects (δ R i , E fv , and E bin ) in transition metals. This tendency is observed for the lattice defects on the surface as well.