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Ab initio calculations of structural, optical and thermoelectric properties for CoSb 3 and ACo 4Sb 12(A = La, Tl and Y) compounds

Rahnamaye Aliabad, H. A. and Ghazanfari, M. and Ahmad, Iftikhar and Saeed, M. A. (2012) Ab initio calculations of structural, optical and thermoelectric properties for CoSb 3 and ACo 4Sb 12(A = La, Tl and Y) compounds. Computational Materials Science, 65 . pp. 509-519. ISSN 0927-0256

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2012.08.013

Abstract

We present the structural, optical and thermoelectric properties of unfilled and filled CoSb 3. The full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) is used to investigate the optoelectronic properties and for thermoelectric properties we have used the semi-classical Boltzmann transport theory. The calculated fundamental band gap of unfilled CoSb 3 at Γ symmetry point is 0.036 eV. Furthermore, filling of CoSb 3 by A (A = La, Tl and Y) strongly affects the optoelectronic properties and carrier concentration of this compound. The bulk modulus of the unfilled CoSb 3 is smaller than that of filled CoSb 3 with Tl and Y. The results of study predict that the filling of Tl effectively enhances the efficiency of the thermoelectric properties of CoSb 3.

Item Type:Article
Uncontrolled Keywords:Materials science
Subjects:T Technology > TA Engineering (General). Civil engineering (General)
Divisions:Science
ID Code:46549
Deposited By: Haliza Zainal
Deposited On:22 Jun 2015 05:56
Last Modified:13 Sep 2017 07:37

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