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First principles study of structural, electronic and optical properties of half-heusler alloys LIMGN, NaMGN and KMGN

Masuri, N. S. and Ahmed, R. and Shaari, A. and Haq, B. U. and Mohamad, M. and Hussain, A. and Muhamad, M. N. (2016) First principles study of structural, electronic and optical properties of half-heusler alloys LIMGN, NaMGN and KMGN. Jurnal Teknologi, 78 (3). pp. 111-116. ISSN 0127-9696

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Abstract

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.

Item Type:Article
Uncontrolled Keywords:Absorption, Density functional theory, Dielectric function, Generalized gradient functional, Half-Heusler, Reflectivity
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:73741
Deposited By: Haliza Zainal
Deposited On:18 Nov 2017 11:48
Last Modified:18 Nov 2017 11:48

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