Polarisability of the oxide ion in crystalline BeO

P. W. Fowler; R. W. Munn; P. Tole

doi:10.1016/0009-2614(91)90234-Z

Polarisability of the oxide ion in crystalline BeO

P. W. Fowler, R. W. Munn, P. Tole

University of Exeter

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

Abstract

The polarisability of an oxide ion in the BeO lattice is obtained from all-electron coupled Hartree-Fock calculations on an embedded ion cluster. The ion is nearly isotropic, with calculated mean polarisability {A figure is presented} au and a small positive anisotropy. The result agrees to within 3% with the value of 8.77 au derived from an extended Lorentz-Lorenz treatment of the refractive index of solid BeO, thus supporting an ionic picture of the electronic structure of this material. The unstability of the Gladstone-Dale equation for determination of ionic and molecular polarisability is discussed.

Original language	English
Pages (from-to)	439-445
Number of pages	7
Journal	Chemical Physics Letters
Volume	176
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(91)90234-Z
Publication status	Published - 25 Jan 1991

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title = "Polarisability of the oxide ion in crystalline BeO",

abstract = "The polarisability of an oxide ion in the BeO lattice is obtained from all-electron coupled Hartree-Fock calculations on an embedded ion cluster. The ion is nearly isotropic, with calculated mean polarisability {A figure is presented} au and a small positive anisotropy. The result agrees to within 3% with the value of 8.77 au derived from an extended Lorentz-Lorenz treatment of the refractive index of solid BeO, thus supporting an ionic picture of the electronic structure of this material. The unstability of the Gladstone-Dale equation for determination of ionic and molecular polarisability is discussed.",

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AU - Fowler, P. W.

AU - Munn, R. W.

AU - Tole, P.

PY - 1991/1/25

Y1 - 1991/1/25

N2 - The polarisability of an oxide ion in the BeO lattice is obtained from all-electron coupled Hartree-Fock calculations on an embedded ion cluster. The ion is nearly isotropic, with calculated mean polarisability {A figure is presented} au and a small positive anisotropy. The result agrees to within 3% with the value of 8.77 au derived from an extended Lorentz-Lorenz treatment of the refractive index of solid BeO, thus supporting an ionic picture of the electronic structure of this material. The unstability of the Gladstone-Dale equation for determination of ionic and molecular polarisability is discussed.

AB - The polarisability of an oxide ion in the BeO lattice is obtained from all-electron coupled Hartree-Fock calculations on an embedded ion cluster. The ion is nearly isotropic, with calculated mean polarisability {A figure is presented} au and a small positive anisotropy. The result agrees to within 3% with the value of 8.77 au derived from an extended Lorentz-Lorenz treatment of the refractive index of solid BeO, thus supporting an ionic picture of the electronic structure of this material. The unstability of the Gladstone-Dale equation for determination of ionic and molecular polarisability is discussed.

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ER -

Polarisability of the oxide ion in crystalline BeO

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