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Density functional approach to point defect properties of copper–germanium alloys
Author(s) -
Gollisch H.
Publication year - 1979
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.2220960122
Subject(s) - copper , germanium , vacancy defect , formalism (music) , kinetic energy , materials science , fermi level , impurity , fermi energy , density functional theory , lattice (music) , crystallographic defect , charge density , condensed matter physics , atomic physics , computational chemistry , chemistry , silicon , metallurgy , physics , electron , quantum mechanics , art , musical , organic chemistry , acoustics , visual arts
Point defect properties of copper–germanium alloys are studied by using a recently developed method which is based on the density functional formalism. The charge density is approximated by superimposing the charge densities of the respective free atoms. The kinetic energy is obtained from a modified Thomas‐Fermi‐v. Weizsäcker expression. To test the reliability of this method, some properties of the perfect copper lattice and of Cu 2 and Ge 2 molecules are studied. Results on the formation energy of vacancies and divacancies in copper are presented. Further calculations are concerned with the interaction energy of two Ge atoms embedded in Cu and with the influence of two neighbouring Ge impurities on the formation energy of a vacancy in copper.