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Get Free AccessThe phonon spectrum of a ${\mathrm{MgAl}}_{2}{\mathrm{O}}_{4}$ spinel has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group $\mathrm{Fd}3\ifmmode\bar\else\textasciimacron\fi{}m.$ 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 $570 {\mathrm{cm}}^{\ensuremath{-}1}.$
G. A. de Wijs, Changming Fang, Kresse Georg, G. de With (2002). First-principles calculation of the phonon spectrum of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">MgAl</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>spinel. Physical review. B, Condensed matter, 65(9), DOI: 10.1103/physrevb.65.094305.
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Type
Article
Year
2002
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
Physical review. B, Condensed matter
DOI
10.1103/physrevb.65.094305
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