First-principles calculation of the phonon spectrum of MgAl2O4 spinel -: art. no. 094305

被引：74

作者：

de Wijs, GA

Fang, CM

Kresse, G

de With, G

机构：

[1] Catholic Univ Nijmegen, Fac Sci, Mat Res Inst, NL-6525 ED Nijmegen, Netherlands

[2] Eindhoven Univ Technol, Lab Solid State & Mat Chem, NL-5600 MB Eindhoven, Netherlands

[3] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.65.094305

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The phonon spectrum of a MgAl2O4 spinet has been calculated from first principles using density-functional theory. The spinel was perfectly ordered with space group Fd (3) over barm. 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).

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页码：1 / 5

页数：5

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