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Quasicluster Electronic Structure Calculations of Point Defects in Crystals
Author(s) -
Titov S. A.
Publication year - 1995
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.2221900134
Subject(s) - supercell , cluster (spacecraft) , ionic bonding , ground state , electronic structure , crystallographic defect , diamond , point (geometry) , materials science , ionic crystal , molecular physics , atomic physics , condensed matter physics , chemistry , computational chemistry , ion , physics , computer science , quantum mechanics , geometry , mathematics , thunderstorm , meteorology , composite material , programming language
An earlier proposed quasicluster embedding scheme is applied to the calculations of the ground state potential surfaces, energies, and probabilities of electronic transitions in neutral and charged point defects in KCI, SiO 2 , and diamond crystals. The model is closely related to the periodic supercell approach (providing similar electronic structure characteristics) and the molecular cluster one. Two modified versions of the model are proposed, which improve results of calculations of ground state properties (especially for small quasiclusters) and transition energies. Ground state potential surfaces calculated for defects in ionic and semiionic crystals are better than those obtained using supercell and molecular cluster models.