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Use of Wannier‐type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal
Author(s) -
Evarestov R. A.,
Smirnov V. P.,
Tupitsyn I. I.,
Usvyat D. E.
Publication year - 2004
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.200409047
Subject(s) - linear combination of atomic orbitals , atomic orbital , crystal (programming language) , ionic bonding , wannier function , chemistry , molecular orbital , type (biology) , plane wave , electronic structure , computational chemistry , molecular physics , atomic physics , crystallography , condensed matter physics , physics , basis set , quantum mechanics , density functional theory , molecule , electron , ion , computer science , ecology , organic chemistry , biology , programming language
LCAO and plane wave (PW) DFT calculations of the electronic structure of the ionic crystal MgO are performed. Local characteristics of the electronic structure of this crystal are obtained using the traditional approaches and the method based on Wannier‐type atomic orbitals (WTAOs). It is demonstrated for the first time that the results of the WTAO population analysis for both types of the basis (LCAO and PW) correctly exhibit the ionic nature of chemical bonding in this crystal. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)