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

共 50 条

[21] Ab initio two-body potentials and the properties of condensed phases of helium atoms -: art. no. 224518
Ujevic, S
Vitiello, SA
PHYSICAL REVIEW B, 2005, 71 (22)
[22] Ab initio study of the electronic, mechanical, and vibrational properties of different Al2Si2Sr crystalline phases
Garay-Tapia, A. M.
Trapaga, Gerardo
Romero, Aldo H.
Arroyave, Raymundo
PHYSICAL REVIEW B, 2011, 83 (21)
[23] Ab initio study of Mg(AlH4)2 -: art. no. 073107
van Setten, MJ
de Wijs, GA
Popa, VA
Brocks, G
PHYSICAL REVIEW B, 2005, 72 (07):
[24] Ab initio study of MoS2 nanotube bundles -: art. no. 045423
Verstraete, M
Charlier, JC
PHYSICAL REVIEW B, 2003, 68 (04)
[25] Diffusion of phosphorus in α-Fe:: An ab initio study -: art. no. 214109
Domain, C
Becquart, CS
PHYSICAL REVIEW B, 2005, 71 (21)
[26] Interaction of lithium with graphene:: An ab initio study -: art. no. 125422
Khantha, M
Cordero, NA
Molina, LM
Alonso, JA
Girifalco, LA
PHYSICAL REVIEW B, 2004, 70 (12) : 125422 - 1
[27] Pseudorotation motion in tetrahydrofuran:: An ab initio study -: art. no. 204303
Rayón, VM
Sordo, JA
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (20):
[28] Ab initio study of phase equilibria in TiCx -: art. no. 015505
Korzhavyi, PA
Pourovskii, LV
Hugosson, HW
Ruban, AV
Johansson, B
PHYSICAL REVIEW LETTERS, 2002, 88 (01) : 4
[29] Ab initio study of the electronic properties and Fermi surface of the uranium dipnictides -: art. no. 045119
Lebègue, S
Oppeneer, PM
Eriksson, O
PHYSICAL REVIEW B, 2006, 73 (04)
[30] Anisotropy of surface optical properties at BN(110):: An ab initio study -: art. no. 115412
Cappellini, G
Satta, G
Palummo, M
Onida, G
PHYSICAL REVIEW B, 2002, 66 (11) : 1154121 - 1154127

← 1 2 3 4 5 →