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Chemical Trends in the Formation and Binding Energy of Native Defects in III‐V Semiconductors
Author(s) -
Gu Y. M.,
Fritsche L.,
Christensen N. E.
Publication year - 1990
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.2221590211
Subject(s) - semiconductor , binding energy , scalar (mathematics) , particle (ecology) , density functional theory , chemistry , total energy , physics , atomic physics , condensed matter physics , computational chemistry , quantum mechanics , mathematics , psychology , oceanography , geometry , displacement (psychology) , psychotherapist , geology
Chemical trends are reported in the formation and binding energy of mono‐ and divacancies in nine III‐V semiconductors. In addition, results are given on self‐interstitial energies. The calculations are carried out within the density functional theory. In self‐consistently solving the scalar‐relativistically extended Kohn‐Sham equations for defect‐specified supercells, Andersen's LMTO‐method is used and the atomic sphere approximation (ASA). The exchange‐correlation energy per particle and the associated one‐particle potential is assumed to have the local spin density form suggested by von Barth and Hedin.