Vibrational properties of crystalline Sb2Te3 from first principles

被引：150

作者：

Sosso, G. C. ^{[1
]}

Caravati, S. ^{[1
,2
]}

Bernasconi, M. ^{[1
]}

机构：

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

[2] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 09期

关键词：

PHONONS; RAMAN;

D O I：

10.1088/0953-8984/21/9/095410

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Phonon dispersion relations and infrared and Raman spectra of crystalline Sb2Te3 were computed within density functional perturbation theory. Overall good agreement with experiments is obtained, which allows us to assign the Raman and IR peaks to specific phonons.

引用

页数：6

共 16 条

[11] RAMAN AND FAR-INFRARED INVESTIGATION OF PHONONS IN RHOMBOHEDRAL V2-VI3 COMPOUNDS - BI2TE3, BI2SE3, SB2TE3 AND BI2(TE1-XSEX)3 (0 LESS THAN X LESS THAN 1), (BI1-YSBY)2TE3 (0 LESS THAN Y LESS THAN 1)
RICHTER, W
KOHLER, H
BECKER, CR
[J]. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 84 (02): : 619 - 628
[12] Complex thermoelectric materials
Snyder, G. Jeffrey
Toberer, Eric S.
[J]. NATURE MATERIALS, 2008, 7 (02) : 105 - 114
[13] Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
Tao, JM
Perdew, JP
Staroverov, VN
Scuseria, GE
[J]. PHYSICAL REVIEW LETTERS, 2003, 91 (14)
[14] Thermoelectric properties of Sb2Te3 under pressure and uniaxial stress -: art. no. 085201
Thonhauser, T
Scheidemantel, TJ
Sofo, JO
Badding, JV
Mahan, GD
[J]. PHYSICAL REVIEW B, 2003, 68 (08)
[15] Electronic structure of the thermoelectric materials Bi2Te3 and Sb2Te3 from first-principles calculations
Wang, Guofeng
Cagin, Tahir
[J]. PHYSICAL REVIEW B, 2007, 76 (07)
[16] Phase-change materials for rewriteable data storage
Wuttig, Matthias
Yamada, Noboru
[J]. NATURE MATERIALS, 2007, 6 (11) : 824 - 832

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