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.
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页数：17
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