First-principles calculation of the phonon spectrum of MgAl2O4 spinel

G.A. Wijs, de; C.M. Fang; G. Kresse; G. With, de

doi:10.1103/PhysRevB.65.094305

First-principles calculation of the phonon spectrum of MgAl2O4 spinel

G.A. Wijs, de, C.M. Fang, G. Kresse, G. With, de

Materials and Interface Chemistry

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Abstract

The phonon spectrum of a MgAl2O4 spinel has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group Fd3m. The five Raman active and four infrared active modes allowed by symmetry are umambiguously identified. Agreement with available Raman, infrared, and inelastic neuron scattering dat is good. The fifth Raman mode (missing in experiment) is located at 570 cm-1.

Original language	English
Article number	094305
Pages (from-to)	094305-1/5
Journal	Physical Review B
Volume	65
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.65.094305
Publication status	Published - 2002

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title = "First-principles calculation of the phonon spectrum of MgAl2O4 spinel",

abstract = "The phonon spectrum of a MgAl2O4 spinel has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group Fd3m. The five Raman active and four infrared active modes allowed by symmetry are umambiguously identified. Agreement with available Raman, infrared, and inelastic neuron scattering dat is good. The fifth Raman mode (missing in experiment) is located at 570 cm-1.",

author = "{Wijs, de}, G.A. and C.M. Fang and G. Kresse and {With, de}, G.",

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AU - Fang, C.M.

AU - Kresse, G.

AU - With, de, G.

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AB - The phonon spectrum of a MgAl2O4 spinel has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group Fd3m. The five Raman active and four infrared active modes allowed by symmetry are umambiguously identified. Agreement with available Raman, infrared, and inelastic neuron scattering dat is good. The fifth Raman mode (missing in experiment) is located at 570 cm-1.

U2 - 10.1103/PhysRevB.65.094305

DO - 10.1103/PhysRevB.65.094305

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JO - Physical Review B

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IS - 9

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First-principles calculation of the phonon spectrum of MgAl2O4 spinel

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