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A Model for Vacancies in Simple Metals Including an Ionic Potential in the Self‐Consistent Density Calculation
Author(s) -
Perrot F.
Publication year - 1977
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.2220810121
Subject(s) - vacancy defect , formalism (music) , superposition principle , ionic bonding , ion , lattice (music) , atomic physics , binding energy , chemistry , materials science , physics , thermodynamics , condensed matter physics , quantum mechanics , art , musical , acoustics , visual arts
A calculation is made of the vacancy formation energies for Li, Na, K, and Al in the density functional formalism. The difference between the formation energy and the binding energy results from two self‐consistent calculations, one for the perfect lattice with N atoms and one for the defect lattice with N − 1 atoms in the same volume. In both the calculations, the effect of ions is self‐consistently included as a spherically averaged superposition of pseudopotentials. The results improve the “semilinear screening” values due to Evans and Finnis, but remain too large compared with experiment.