FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF HALF-HEUSLER ALLOYS LIMGN, NaMGN AND KMGN

被引：0

作者：

Masuri, Nor Safikah ^{[1
]}

Ahmed, R. ^{[1
]}

Shaari, A. ^{[1
]}

Ul Haq, Bakhtiar ^{[1
]}

Mohamad, Mazmira ^{[1
]}

Hussain, A. ^{[1
]}

Muhamad, Mohamed Noor ^{[1
]}

机构：

[1] Univ Teknol Malaysia, Fac Sci, Dept Phys, Utm Johor Bahru 81310, Johor, Malaysia

来源：

JURNAL TEKNOLOGI | 2016年 / 78卷 / 03期

关键词：

Density functional theory; generalized gradient functional; dielectric function; absorption; reflectivity; half-Heusler;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this study, we performed our calculations using the full-potential linearized-augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on DFT. The generalized gradient functional with the Wu-Cohen (WC) parameterization was used to evaluate the structural, electronic, optical and thermoelectric properties of the materials under this study. We have calculated the structural parameters and our obtained results are in good agreement with available experimental and previous theory calculations. The density of states and band structure figures have been calculated and analyzed. The optical properties that covered by dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and energy-loss function have been calculated and analyzed in a range energy from 0eV to 30eV.

引用

页码：111 / 116

页数：6

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