Theoretical study of structural features and optical properties of the Hg3S2Cl2 polymorphs

被引：9

作者：

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

Studenyak, I. P. ^{[1
]}

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

Minets, Yu V. ^{[1
]}

机构：

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

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2016年 / 660卷

关键词：

Crystals; Corderoite structure; Refractive index; Reflection coefficient; Hartree-Fock value; CRYSTAL-STRUCTURE;

D O I：

10.1016/j.jallcom.2015.11.086

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：

The interrelation between structural and optical properties of the Hg3S2Cl2 polymorphs have been theoretically investigated. This paper presents the results of calculations of the refractive indices and reflection coefficients for (alpha), (beta), (gamma) - Hg3S2Cl2 crystalline phases using the Harrison bonding-orbital method. The refractive indices in the spectral region far from the absorption edge were determined within the generalized single-oscillator model. The Hartree-Fock values for the valence levels were used for evaluation the energies of filled electronic states in Hg3S2Cl2 crystals. By analyzing the polarizability and susceptibility chi it is possible to calculate the refractive index and reflection coefficient; moreover the performed calculations demonstrate a satisfactory agreement with experimental results. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：193 / 196

页数：4

共 22 条

[1] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[2]

Batsanov S.S., 1973, NEORG MAT, V9, P1098

[3]

Bercha D. M., 1983, SLOZHNYE KHALKOGENID, P184

[4]

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

[5]

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

[6]

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

[7] CRYSTAL STRUCTURE OF GAMMA-HG3S2CL2 [J].

DUROVIC, S .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1968, B 24 :1661-&

[8] CONFIRMATION AND REFINEMENT OF STRUCTURE OF HG3S2CL2 [J].

FRUEH, AJ ;

GRAY, N .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1968, B 24 :156-&

[9]

Harrison W. A., 2004, Elementary Electronic Structure

[10] Tight-binding theory of the dielectric susceptibilities and transverse charges of insulators [J].

Harrison, Walter A. .

PHYSICAL REVIEW B, 2006, 74 (20)

← 1 2 3 →