Comprehensive Analysis of the Structural, Electronic, Elastic, and Optical Properties of SrS Compound Under Pressure: First-Principles Calculations

被引：2
|
作者：
Meliani, K. [1 ,2 ]
Haireche, S. [1 ,2 ]
Bouchenafa, M. [3 ]
Elbaa, M. [4 ]
Douakh, S. [2 ]
Chiker, R. [2 ]
机构：
[1] Univ Medea, Lab Phys Expt Tech & Applicat, Medea 26000, Algeria
[2] Yahia Fares Univ, Fac Sci, Dept Mat Sci, Medea 26000, Algeria
[3] Amar Telidji Univ, Fac Sci, Dept Mat Sci, BP 37G, Laghouat 03000, Algeria
[4] Djilali Bounaama Univ, Fac Sci & Technol, Dept Mat Sci, Khemis Miliana 44225, Algeria
来源：
BRAZILIAN JOURNAL OF PHYSICS | 2024年 / 54卷 / 02期
关键词：
SrS; DFT; Planes waves; GGA-PBE; Band gap; Pseudo potentials; Transition pressure; BINARY STRONTIUM CHALCOGENIDES; PHASE; TRANSITION; ATOM(S); SRTE;
D O I：
10.1007/s13538-024-01419-9
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic band structure, total energy, and distinct physical properties of SrS in both phases NaCl-B1- and CsCl-B2- type structures are calculated using the pseudo-potential plane-wave (PP-PW) method as implemented in CASTEP code combined with the generalized gradient approximation (GGA) framework. Under pressure, the compound is affected by the transition pressure (17.5 GPa) and the metallization pressure (69.1 GPa), which change the structure from NaCl to CsCl phase, which is consistent with the experimental and other theoretical results, 18 GPa and 69 GPa, respectively. The indirect band gap (2.521 eV), the optical absorption (17,400 cm-1) and other results are very close to those of the literature.
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页数：13
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