Trends in calculation of point and extended defects in wide‐gap solids: periodic models of aperiodic systems | Zendy

Evarestov R. A. | Zendy

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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)

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