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Trends in calculation of point and extended defects in wide‐gap solids: periodic models of aperiodic systems
Author(s) -
Evarestov R. A.
Publication year - 2005
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200460209
Subject(s) - aperiodic graph , supercell , corundum , vacancy defect , crystal (programming language) , linear combination of atomic orbitals , point (geometry) , cluster (spacecraft) , crystallographic defect , slab , materials science , computational chemistry , condensed matter physics , chemistry , molecular physics , physics , density functional theory , mathematics , mineralogy , tornado , geometry , computer science , combinatorics , basis set , geophysics , meteorology , programming language
The periodic models of aperiodic systems are described. For the point defects supercell and cyclic cluster models are compared for the oxygen vacancy in the corundum Al 2 O 3 . The single and repeated slab models of (001) surface of MgO crystal are compared using the results of LCAO Hartree–Fock and DFT calculations. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)