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2004•physica status solidi (b)Requires access

Use of Wannier‐type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal

R. A. Évarestov, V. P. Smirnov, I. I. Tupitsyn, Denis Usvyat

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Abstract

Abstract 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)

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Abstract 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)

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Available abstract

Abstract 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)

Key concepts: Linear combination of atomic orbitals, Atomic orbital, Crystal (programming language), Ionic bonding, Wannier function, Chemistry, Molecular orbital, Type (biology)

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