First-principles calculations of phonons and Raman spectra in the Hg3Te2Cl2 crystals

被引：8

作者：

Bokotey, O. V. ^{[1
]}

Glukhov, K. E. ^{[1
]}

Nebola, I. I. ^{[1
]}

Bokotey, A. A. ^{[1
]}

机构：

[1] Uzhgorod Natl Univ, Fac Phys, Pidhirna Str 46, UA-88000 Uzhgorod, Ukraine

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2016年 / 669卷

关键词：

Phonon dispersion; Brillouin zone; Raman spectra; Vibrational modes; OPTICAL-PROPERTIES;

D O I：

10.1016/j.jallcom.2016.02.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This paper presents a systematic first-principles study of phonons and Raman spectra of cubic Hg3Te2Cl2 within a framework of DFT in the GGA/PBE approximation. The phonon dispersion, total and partial density of vibrational states for Hg3Te2Cl2 crystals are analyzed. The identification of the vibrational modes at the Brillouin zone center is conducted and discussed in details. The first-principles calculated Raman-active phonon frequencies and simulated Raman spectra are compared with experimental data. The assignment of the phonon lines to define atomic vibrations was made on the basis of their symmetries in close comparison with results of lattice-dynamical calculations. Satisfactory agreement is obtained with experimental mode frequencies. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：161 / 166

页数：6

共 19 条

[1] Theoretical study of structural features and optical properties of the Hg3S2Cl2 polymorphs [J].

Bokotey, O. V. ;

Studenyak, I. P. ;

Nebola, I. I. ;

Minets, Yu V. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 660 :193-196

[2]

Bokotey O.V., 2015, INT M CLUST NAN MAT, P68

[3]

Bokotey O. V., 2015, INT RES PRACT C NAN, P320

[4]

Bokotey O. V., 2015, UKR GERM S PHYS CHEM, P140

[5]

Bokotey O.V., 2015, 20 INT SEM PHYS CHEM, P70

[6]

Bokotey OV, 2015, 4 INT C NAN 2015 FUN, P69

[7]

Bokotey V. V., 2015, UKR GERM S PHYS CHEM, P139

[8]

Dovgosheii V. N., 1985, Ukrayins'kyi Fizychnyi Zhurnal, V30, P1721

[9] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS [J].

GIANNOZZI, P ;

DE GIRONCOLI, S ;

PAVONE, P ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 43 (09) :7231-7242

[10] Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].

Gonze, X ;

Lee, C .

PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368

← 1 2 →