Standard

Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study. / Shelyapina, M.G.; Kasperovich, V.S.; Wolfers, P.

In: Journal of Physics and Chemistry of Solids, Vol. 67, No. 4, 2006, p. 720-724.

Research output: Contribution to journal › Article

Harvard

Shelyapina, MG, Kasperovich, VS & Wolfers, P 2006, 'Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study', Journal of Physics and Chemistry of Solids, vol. 67, no. 4, pp. 720-724. https://doi.org/doi:10.1016/j.jpcs.2005.10.181

APA

Shelyapina, M. G., Kasperovich, V. S., & Wolfers, P. (2006). Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study. Journal of Physics and Chemistry of Solids, 67(4), 720-724. https://doi.org/doi:10.1016/j.jpcs.2005.10.181

Vancouver

Shelyapina MG, Kasperovich VS, Wolfers P. Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study. Journal of Physics and Chemistry of Solids. 2006;67(4):720-724. https://doi.org/doi:10.1016/j.jpcs.2005.10.181

Author

Shelyapina, M.G. ; Kasperovich, V.S. ; Wolfers, P. / Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study. In: Journal of Physics and Chemistry of Solids. 2006 ; Vol. 67, No. 4. pp. 720-724.

BibTeX

@article{90582c40231e47609763e7edfde3a7ae,
title = "Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study",
abstract = "The periodic Hartree–Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure α-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than α-Al2O3.",
keywords = "Oxides, Ab initio calculations, Electronic structure, Electrical properties",
author = "M.G. Shelyapina and V.S. Kasperovich and P. Wolfers",
year = "2006",
doi = "doi:10.1016/j.jpcs.2005.10.181",
language = "English",
volume = "67",
pages = "720--724",
journal = "Journal of Physics and Chemistry of Solids",
issn = "0022-3697",
publisher = "Elsevier",
number = "4",

}

RIS

TY - JOUR

T1 - Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study

AU - Shelyapina, M.G.

AU - Kasperovich, V.S.

AU - Wolfers, P.

PY - 2006

Y1 - 2006

N2 - The periodic Hartree–Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure α-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than α-Al2O3.

AB - The periodic Hartree–Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure α-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than α-Al2O3.

KW - Oxides

KW - Ab initio calculations

KW - Electronic structure

KW - Electrical properties

U2 - doi:10.1016/j.jpcs.2005.10.181

DO - doi:10.1016/j.jpcs.2005.10.181

M3 - Article

VL - 67

SP - 720

EP - 724

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

SN - 0022-3697

IS - 4

ER -

ID: 5079949