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Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional

Mohd Amin, M. A. I. and Ahmed, R. and Shaari, A. and Ul-Haq, B. and Mohamad, M. and Muhamad, M. N. (2016) Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional. Jurnal Teknologi, 78 (3). pp. 105-110. ISSN 0127-9696

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Abstract

Linearized augmented plane wave plus local orbitals (LAPW + lo) method designed within density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, La). Generalized gradient approximation, Wu-Cohen (GGA-WC) parameterized exchange correlation functional, was used. The structural and electronic calculations have a good agreement with previous study. For thermoelectric calculation, semi empirical Boltzmann approach implemented in BoltzTraP package was used to calculate Seebeck coefficient, electronic conductivity as well as thermal conductivity. By referring to previous studies, the results have good agreement with them. In addition, the Seebeck coefficient of these materials was calculated as a function of the chemical potential at temperatures 300K, 600K, and 900K. Our calculations highlight suitability of these materials for applications in thermoelectric devices.

Item Type:Article
Uncontrolled Keywords:Density functional theory, Generalized gradient functional, Oxytellurides, Seebeck coefficient, Thermal conductivity
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:73742
Deposited By: Haliza Zainal
Deposited On:18 Nov 2017 11:51
Last Modified:18 Nov 2017 11:51

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