Vibrational properties of crystalline Sb2Te3 from first principles

被引：152

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

收藏

页数：6

相关论文

共 16 条

[1] REFINEMENT OF SB2TE3 AND SB2TE2SE STRUCTURES AND THEIR RELATIONSHIP TO NONSTOICHIOMETRIC SB2TE3-YSEY COMPOUNDS [J].

ANDERSON, TL ;

KRAUSE, HB .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1974, 30 (MAY15) :1307-1310

[2] 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

[3] Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials [J].

Caravati, S. ;

Bernasconi, M. ;

K hne, T. D. ;

Krack, M. ;

Parrinello, M. .

APPLIED PHYSICS LETTERS, 2007, 91 (17)

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

CLAUS, R .

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

[5] The Raman effect in crystals [J].

Loudon, R .

ADVANCES IN PHYSICS, 2001, 50 (07) :813-864

[6]

MADELUNG O, 1983, LANDOLTBORNSTEIN, V41, P94424, DOI DOI 10.1007/10681727_1054

[7]

MADELUNG O, 1983, LANDOLTBORNSTEIN, V41, P94424, DOI DOI 10.1007/10681727_1043

[8]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[9]

MURNAGHAN D, 1944, P NATL ACAD SCI USA, V30, P224

[10]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865