Phase transition, electronic and optical properties of NaCl under pressure

被引：5
|
作者：
Naeemullah [1 ]
Murtaza, G. [2 ]
Khenata, R. [3 ]
Alahmed, Z. A. [4 ]
Reshak, A. H. [5 ,6 ]
机构：
[1] GDC Darra Adam Khel, Dept Phys, FR Kohat, KPK, Pakistan
[2] Islamia Coll Univ, Dept Phys, Mat Modeling Lab, Peshawar, Pakistan
[3] Univ Mascara, Inst Sci & Technol, LPQ3M Lab, Mascara, Algeria
[4] King Saud Univ, Dept Phys & Astron, Riyadh 11451, Saudi Arabia
[5] Univ W Bohemia, New Technol Res Ctr, Plzen 30614, Czech Republic
[6] Univ Malaysia Perlis, Sch Mat Engn, Ctr Excellence Geopolymer & Green Technol, Kangar, Perlis, Malaysia
来源：
MODERN PHYSICS LETTERS B | 2014年 / 28卷 / 08期
关键词：
NaCl; DFT; pressure effect; optoelectronics; band structure; EQUATION-OF-STATE; STRUCTURAL-PROPERTIES; HALIDES; TRANSFORMATION; COMPRESSION; KCL;
D O I：
10.1142/S0217984914500626
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this paper, we have carried out a theoretical investigation on the structural and optoelectronic properties of NaCl under pressure effect via first principle calculations within the density functional theory. The structural phase transition from NaCl(B1) to CsCl(B2)-type structures is determined. The compound has a very wide bandgap in both phases. Optical properties including the absorption coefficient, optical conductivity and frequency dependent reflectivity are explained to characterize the optical nature of NaCl up to pressure of 134 GPa.
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页数：9
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