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Vacancy motion in magnesium oxide analyzed via the CNDO/2 cluster model
Author(s) -
Skala L.,
Kenkre V. M.,
Weiser M. W.,
Katz J. D.
Publication year - 1991
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.2221640220
Subject(s) - magnesium , vacancy defect , cndo/2 , cluster (spacecraft) , ion , ionic bonding , materials science , oxide , diffusion , chemistry , chemical physics , crystallography , thermodynamics , metallurgy , molecule , physics , organic chemistry , computer science , programming language
The dynamics of vacancies in magnesium oxide are studied applying the CNDO/2 method to calculate the electronic properties of clusters both, with and without magnesium and oxygen vacancies. The potentials for vacancy motion are calculated and detailed information about the character of bonding in the neighbourhood of a vacancy is obtained. It is found that the potential for magnesium ion migration is more squared‐off than the potential for oxygen ion migration. The shape of the potential well is expected to have practical relevance in microwave‐driven ionic diffusion.