A study of optical properties and electron energy loss spectra of ZnS by linear response theory

被引:0
作者
Joshi, Nikhil [1 ]
Jangir, Shruti [1 ]
Sharma, Saloni [1 ]
Maurya, Vijay [2 ]
Joshi, K. B. [1 ]
机构
[1] Mohan Lal Sukhadia Univ, Dept Phys, Udaipur 313001, India
[2] Nathdwara Inst Biotechnol & Management, Nathdwara 313301, India
关键词
time dependent density functional theory; linear response theory; exchange-correlation kernel; optical properties; electron energy loss spectra; ZnS; DENSITY-FUNCTIONAL THEORY; II-VI COMPOUNDS; CUBIC ZNS; PSEUDOPOTENTIAL CALCULATIONS; TEMPERATURE-DEPENDENCE; EFFECTIVE CHARGES; REFRACTIVE-INDEX; ZINC-SULFIDE; TIME; CONSTANTS;
D O I
10.1088/1402-4896/ad8274
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The linear response theory has been applied to study the optical properties and electron energy loss spectra of ZnS. The ground state is built using the Full-Potential Linearized Augmented Plane Wave method. Thereafter, the electronic properties such as band structure and density of states are calculated. Calculations of electron energy loss spectra and optical properties are performed on the top of these ground state electronic properties. The calculations are performed using three exchange-correlation kernels namely, adiabatic local density approximation, long range contribution, and the bootstrap. The random phase approximation is also considered. An approach proposed by us to find the material dependent parameter alpha is used in long range contribution kernel to capture more accurate optical properties. Three values of alpha viz 0.78, 1.09, and 1.22 are considered. It is observed that the alpha = 0.78 gives very good results. This proposed scheme is found to work very well for ZnS also. The effect of local field and electron-hole interaction on the spectra is examined. For example after incorporating local field effect the high frequency dielectric constant epsilon infinity [i.e. epsilon 1E -> 0eV ], reduces by 9.19, 12.26, 13.51 and 11.02% for random phase approximation, adiabatic local density approximation, long range contribution and bootstrap kernel respectively. In EELS plasmon peak positions are found using the three kernels and random phase approximation. A good accord with experimental results is noted after incorporating local field effects. It is observed that local field effect causes redshift of prominent peak (i.e. plasmon peak) in electron energy loss spectra by 0.61 eV.
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页数:20
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