Ab initio study of the vibrational properties of crystalline TeO2:: The α, β, and γ phases -: art. no. 104304

被引：138

作者：

Ceriotti, M ^{[1
]}

Pietrucci, F ^{[1
]}

Bernasconi, M ^{[1
]}

机构：

[1] Univ Milan, Dipartimento Sci Mat, I-20125 Milan, Italy

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.73.104304

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of alpha- and beta-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units.

引用

页数：17

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