First-principles calculation of the phonon spectrum of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">MgAl</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow><mrow><msub><mrow><mi mathvariant="normal">O</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span> spinel

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

doi:10.1103/PhysRevB.65.094305

First-principles calculation of the phonon spectrum of ${MgAl}_{2} O_{4}$ spinel

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

Phys. Rev. B 65, 094305 – Published 20 February 2002

Abstract

The phonon spectrum of a ${MgAl}_{2} O_{4}$ spinel has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group $Fd 3 ¯ m .$ The five Raman active and four infrared active modes allowed by symmetry are unambiguously identified. Agreement with available Raman, infrared, and inelastic neutron scattering data is good. The fifth Raman mode (missing in experiment) is located at $570 {cm}^{- 1} .$

Received 26 July 2001

DOI:https://doi.org/10.1103/PhysRevB.65.094305

Authors & Affiliations

G. A. de Wijs¹, C. M. Fang², G. Kresse³, and G. de With²

¹Electronic Structure of Materials, Research Institute for Materials, Faculty of Sciences, Toernooiveld 1, NL-6525 ED Nijmegen, The Netherlands
²Laboratory of Solid State and Materials Chemistry, Eindhoven University of Technology, P.O. Box 513, NL-5600 MB Eindhoven, The Netherlands
³Institut für Materialphysik, Universität Wien, Sensengasse 8, A-1090 Wien, Austria

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Vol. 65, Iss. 9 — 1 March 2002

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