Premium
Iterative EHT calculations for the positive divacancy in silicon
Author(s) -
Weigel C.,
Ammerlaan C. A. J.
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.2220940221
Subject(s) - distortion (music) , silicon , wave function , symmetry (geometry) , k nearest neighbors algorithm , function (biology) , condensed matter physics , physics , materials science , mathematics , atomic physics , geometry , computer science , artificial intelligence , optoelectronics , amplifier , cmos , evolutionary biology , biology
Iterative EHT calculations are carried out for the positive divacancy in silicon with an improved set of EHT parameters for silicon. The nearest neighbours of the divacancy are systematically displaced in the symmetry‐allowed distortion modes until an acceptable agreement between calculated and experimentally derived wave function coefficients is reached for the nearest neighbours. At this particular distortion, the agreement for several shells of next‐nearest neighbours also appears reasonable.