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

Qingfeng Zeng; Litong Zhang; Xian Zhang; Qichao Chen; Zhiqiang Feng; Yongqing Cai; Laifei Cheng; Zuohai Weng

doi:10.1016/j.physleta.2011.08.020

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

Qingfeng Zeng
, Litong Zhang
, Xian Zhang
, Qichao Chen
, Zhiqiang Feng
, Yongqing Cai
, Laifei Cheng
, Zuohai Weng

School of Materials Sience and Engineering

Northwestern Polytechnical University Xian
Xidian University
Southwest Jiaotong University
Laboratoire de Mécanique et d'Energétique, Université d'Evry
National University of Singapore

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

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.

Original language	English
Pages (from-to)	3521-3524
Number of pages	4
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	375
Issue number	40
DOIs	https://doi.org/10.1016/j.physleta.2011.08.020
State	Published - 19 Sep 2011

Keywords

Dielectric spectrum
First-principles
Magnesium aluminate spinel
Phonon mode

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10.1016/j.physleta.2011.08.020

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title = "Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study",

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.",

keywords = "Dielectric spectrum, First-principles, Magnesium aluminate spinel, Phonon mode",

author = "Qingfeng Zeng and Litong Zhang and Xian Zhang and Qichao Chen and Zhiqiang Feng and Yongqing Cai and Laifei Cheng and Zuohai Weng",

year = "2011",

month = sep,

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doi = "10.1016/j.physleta.2011.08.020",

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TY - JOUR

T1 - Vibrational and dielectric properties of magnesium aluminate spinel

T2 - A first-principles study

AU - Zeng, Qingfeng

AU - Zhang, Litong

AU - Zhang, Xian

AU - Chen, Qichao

AU - Feng, Zhiqiang

AU - Cai, Yongqing

AU - Cheng, Laifei

AU - Weng, Zuohai

PY - 2011/9/19

Y1 - 2011/9/19

N2 - 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.

AB - 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.

KW - Dielectric spectrum

KW - First-principles

KW - Magnesium aluminate spinel

KW - Phonon mode

UR - https://www.scopus.com/pages/publications/80052407063

U2 - 10.1016/j.physleta.2011.08.020

DO - 10.1016/j.physleta.2011.08.020

M3 - 文章

AN - SCOPUS:80052407063

SN - 0375-9601

VL - 375

SP - 3521

EP - 3524

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 40

ER -

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

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Keywords

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