First principles study of the vibrational properties of Li2TeO3

被引：8

作者：

D'Alessio, L. ^{[1
]}

Pietrucci, F. ^{[1
]}

Bernasconi, M. ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2007年 / 68卷 / 03期

关键词：

oxides; ab initio calculations; infrared spectroscopy; Raman spectroscopy; phonons;

D O I：

10.1016/j.jpcs.2006.12.027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on density functional perturbation theory, we have studied the vibrational properties of crystalline Li2TeO3. The calculated Raman and IR spectra are in good agreement with available experimental data and allow assigning the experimental peaks to specific phononic modes. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：438 / 444

页数：7

共 18 条

[1] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[2]

BARONI S, PWSCF PHONONS

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

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

Ceriotti, M ;

Pietrucci, F ;

Bernasconi, M .

PHYSICAL REVIEW B, 2006, 73 (10)

[5] THE LATTICE DYNAMICAL BACKGROUND OF CLASSICAL CRYSTAL OPTICS [J].

CLAUS, R .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1980, 100 (01) :9-41

[6] TeO2-based glasses containing Nb2O5, TiO2, and WO3 for discrete Raman fiber amplification [J].

Dai, G ;

Tassone, F ;

Bassi, AL ;

Russo, V ;

Bottani, CE ;

D'Amore, F .

IEEE PHOTONICS TECHNOLOGY LETTERS, 2004, 16 (04) :1011-1013

[7]

ELMALLANWNY RAH, 1990, TELLURITE GLASSES 4

[8] CRYSTAL-STRUCTURE OF LI2TEO3 [J].

FOLGER, F .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1975, 411 (02) :103-110

[9]

HAYES W, 2004, SCATTERING LIGHT CRY, pCH3

[10] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

← 1 2 →