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Article Dans Une Revue Physics Letters A Année : 2011

Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study

Résumé

The vibrational and dielectric properties of MgAl2O4 are investigated within the framework of density functional perturbation theory. Results of phonon frequencies at the Brillouin zone center, static dielectric constant, and electronic dielectric constant are reported. In comparison with experimental results, we find that the generalized gradient approximation potential results in more accurate phonon frequencies than local density approximation potential does. Dielectric, refractive index, extinction coefficient and infrared reflectance spectra of MgAl2O4 are given, and the figures suggest that MgAl2O4 presents good transmission properties in the spectrum range above 1000 cm-1 and below 300 cm-1.

Dates et versions

hal-01176141 , version 1 (14-07-2015)

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Qingfeng Zeng, Litong Zhang, Xian Zhang, Qichao Chen, Zhi-Qiang Feng, et al.. Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study. Physics Letters A, 2011, 375 (40), pp.3521--3524. ⟨10.1016/j.physleta.2011.08.020⟩. ⟨hal-01176141⟩

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