Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.physleta.2011.08.020
Title: Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study
Authors: Zeng, Q.
Zhang, L.
Zhang, X.
Chen, Q.
Feng, Z.
Cai, Y. 
Cheng, L.
Weng, Z.
Keywords: Dielectric spectrum
First-principles
Magnesium aluminate spinel
Phonon mode
Issue Date: 19-Sep-2011
Source: Zeng, Q., Zhang, L., Zhang, X., Chen, Q., Feng, Z., Cai, Y., Cheng, L., Weng, Z. (2011-09-19). Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study. Physics Letters, Section A: General, Atomic and Solid State Physics 375 (40) : 3521-3524. ScholarBank@NUS Repository. https://doi.org/10.1016/j.physleta.2011.08.020
Abstract: 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. © 2011 Elsevier B.V. All rights reserved.
Source Title: Physics Letters, Section A: General, Atomic and Solid State Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/98556
ISSN: 03759601
DOI: 10.1016/j.physleta.2011.08.020
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