Thermoelectric properties of binary LnN (Ln=La and Lu): First principles study

P C, Sreeparvathy and Gudelli, V K and V, Kanchana and G, Vaitheeswaran and A, Svane and E, Christensen (2015) Thermoelectric properties of binary LnN (Ln=La and Lu): First principles study. AIP Conference Proceedings, 1665. ISSN 0094-243X

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Abstract

First principles density functional calculations were carried out to study the electronic structure and thermoelectric properties of LnN (Ln = La and Lu) using the full potential linearized augmented plane wave (FP-LAPW) method. The thermoelectric properties were calculated by solving the Boltzmann transport equation within the constant relaxation time approximation. The obtained lattice parameters are in good agreement with the available experimental and other theoretical results. The calculated band gaps using the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), of both compounds are in good agreement with the available experimental values. Thermoelectric properties like thermopower (S), electrical conductivity scaled by relaxation time (σ/τ) and power-factor (S2σ/τ) are calculated as functions of the carrier concentration and temperature for both compounds. The calculated thermoelectric properties are compared with the available experimental results of the similar material ScN.

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IITH Creators:
IITH CreatorsORCiD
V, KanchanaUNSPECIFIED
Item Type: Article
Additional Information: Note: Published at 59th DAE Solid State Physics Symposium 2014
Subjects: Physics
Divisions: Department of Physics
Depositing User: Library Staff
Date Deposited: 25 Jan 2016 05:49
Last Modified: 16 Aug 2017 06:38
URI: http://raiith.iith.ac.in/id/eprint/2151
Publisher URL: https://doi.org/10.1063/1.4918064
OA policy: http://www.sherpa.ac.uk/romeo/issn/0094-243X/
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