Fundamental properties of scandium chalcogenides and their alloys: DFT study

被引：3

作者：

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

Mahmoud, S. ^{[1
]}

Alshafaay, B. ^{[2
]}

Halabi, R. ^{[3
]}

Hassan, F. El Haj ^{[1
]}

机构：

[1] Univ Libanaise, Plateforme Rech & Anal Sci Environm, Beirut, Lebanon

[2] Univ Kerbala, Coll Educ Pure Sci, Dept Phys, Kerbala, Iraq

[3] Beirut Arab Univ, Fac Sci, Phys Dept, POB 11-5020, Beirut 11072809, Lebanon

来源：

INDIAN JOURNAL OF PHYSICS | 2019年 / 93卷 / 09期

关键词：

FP-LAPW; DFT; Ternary alloys; Scandium chalcogenides; Elastic constants; 61; 66; Dk; 71; 15; Ap; Mb; 20; -b; 77; 22; Ch; ELECTRONIC COLLAPSE; EARTH; MONOCHALCOGENIDES; TRANSITIONS; SOLIDS;

D O I：

10.1007/s12648-019-01382-1

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The full-potential linearized-augmented plane wave calculations based on density functional theory are performed to study the structural, electronic, optical and thermodynamic properties of scandium chalcogenides ScX (X = S, Se, Te) and their ternary alloys at equilibrium as well as under pressure. The revised Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) is used to calculate the structural properties. The electronic and optical properties are calculated employing the GGA and the modified Becke-Johnson (mBJ) approaches. Moreover, the calculated lattice parameters agree well with the experiment results. The structure NaCl-type (B1) of the scandium chalcogenides undergoes under pressure a structural phase transition to CsCl-type (B2) and ZnS-type (B3). The binary and ternary alloys indicate a metallic behavior using GGA and mBJ scheme. The interband contribution to the optical properties is investigated by calculating the dielectric parameters epsilon(1)(omega), epsilon(2)(omega) and the index of refraction n(omega). A quasi-harmonic Debye model is applied to calculate the thermal properties.

引用

页码：1129 / 1135

页数：7

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