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Influence of Self‐Consistency on the Relaxation near a Vacancy or a Surface in Transition Metals
Author(s) -
Allan G.,
Lannoo M.
Publication year - 1976
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.2220740144
Subject(s) - vacancy defect , relaxation (psychology) , transition metal , sign (mathematics) , consistency (knowledge bases) , condensed matter physics , electron , self consistent , materials science , charge (physics) , atomic physics , physics , chemistry , quantum mechanics , mathematics , quantum electrodynamics , geometry , psychology , social psychology , mathematical analysis , biochemistry , catalysis
In the tight‐binding approximation a complete intra‐atomic screening of the charge is assumed to evaluate the self‐consistent potential near a defect in a transition metal. The importance of this potential on the relaxation near a defect is demonstrated. It can, for instance, invert the sign of the displacements for a nearly empty or full d band where the screening by the d electrons is less efficient. The agreement with the experimental results is notably improved for the vacancy formation volume of platinum.