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Use of Wannier-type atomic orbitals in LCAO and plane wave calculations : Chemical bonding in MgO crystal. / Evarestov, R. A.; Smirnov, V. P.; Tupitsyn, I. I.; Usvyat, D. E.

In: Physica Status Solidi (B) Basic Research, Vol. 241, No. 10, 01.08.2004.

Research output: Contribution to journal › Article › peer-review

Harvard

Evarestov, RA, Smirnov, VP, Tupitsyn, II & Usvyat, DE 2004, 'Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal', Physica Status Solidi (B) Basic Research, vol. 241, no. 10. https://doi.org/10.1002/pssb.200409047

APA

Evarestov, R. A., Smirnov, V. P., Tupitsyn, I. I., & Usvyat, D. E. (2004). Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal. Physica Status Solidi (B) Basic Research, 241(10). https://doi.org/10.1002/pssb.200409047

Vancouver

Evarestov RA, Smirnov VP, Tupitsyn II, Usvyat DE. Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal. Physica Status Solidi (B) Basic Research. 2004 Aug 1;241(10). https://doi.org/10.1002/pssb.200409047

Author

Evarestov, R. A. ; Smirnov, V. P. ; Tupitsyn, I. I. ; Usvyat, D. E. / Use of Wannier-type atomic orbitals in LCAO and plane wave calculations : Chemical bonding in MgO crystal. In: Physica Status Solidi (B) Basic Research. 2004 ; Vol. 241, No. 10.

BibTeX

@article{e48235458c9a4f9a821dd97e1a8e53df,
title = "Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal",
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.",
author = "Evarestov, {R. A.} and Smirnov, {V. P.} and Tupitsyn, {I. I.} and Usvyat, {D. E.}",
year = "2004",
month = aug,
day = "1",
doi = "10.1002/pssb.200409047",
language = "English",
volume = "241",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-Blackwell",
number = "10",

}

RIS

TY - JOUR

T1 - Use of Wannier-type atomic orbitals in LCAO and plane wave calculations

T2 - Chemical bonding in MgO crystal

AU - Evarestov, R. A.

AU - Smirnov, V. P.

AU - Tupitsyn, I. I.

AU - Usvyat, D. E.

PY - 2004/8/1

Y1 - 2004/8/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=4644244876&partnerID=8YFLogxK

U2 - 10.1002/pssb.200409047

DO - 10.1002/pssb.200409047

M3 - Article

AN - SCOPUS:4644244876

VL - 241

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 10

ER -

ID: 36318505