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Local characteristics of the electronic structure of MgO: LCAO and plane‐wave calculations
Author(s) -
Evarestov R. A.,
Smirnov V. P.,
Tupitsyn I. I.,
Usvyat D. E.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20408
Subject(s) - linear combination of atomic orbitals , atomic orbital , electronic structure , ionic bonding , crystal (programming language) , plane wave , chemistry , ionic crystal , quantum chemical , chemical bond , crystal structure , basis (linear algebra) , plane (geometry) , wave function , wannier function , computational chemistry , molecular physics , atomic physics , condensed matter physics , crystallography , quantum mechanics , basis set , physics , molecule , density functional theory , ion , computer science , electron , mathematics , geometry , organic chemistry , programming language
Linear combinations of atomic orbitals and plane‐wave calculations of the electronic structure of the ionic crystal MgO were 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 that the results of the conventional methods for chemical bonding analysis in MgO are contradictory and unreasonable. On the contrary, the results of the WTAO method for both types of the basis correctly exhibit the ionic nature of chemical bonding in this crystal. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005