Vanadium based XVO3 (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

doi:10.1088/1674-1056/ab99ad

Abstract We investigate structural, mechanical, thermodynamic, and thermoelectric properties of vanadium-based XVO₃ (X=Na, K, Rb) materials using density functional theory (DFT) based calculations. The structural and thermodynamic stabilities are probed by the tolerance factor (0.98, 1.01, and 1.02) with the negative value of enthalpy of formation. Mechanical properties are analyzed in the form of Born stability criteria, ductile/brittle nature (Poisson and Pugh's ratios) and anisotropy factor. To explore the electronic transport properties, we study the electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in terms of chemical potential and temperature. High values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.

Keywords: density functional theory Born stability criteria Seebeck coefficient power factor

Received: 10 January 2020
Revised: 27 May 2020
Accepted manuscript online: 05 June 2020

PACS:	71.15.-m	(Methods of electronic structure calculations)
	72.20.Pa	(Thermoelectric and thermomagnetic effects)
	61.43.Bn	(Structural modeling: serial-addition models, computer simulation)
	31.15.A-	(Ab initio calculations)

Corresponding Authors: N A Noor, Asif Mahmood
E-mail: naveedcssp@gmail.com;ahayat@ksu.edu.sa

Cite this article:

N A Noor, Nosheen Mushahid, Aslam Khan, Nessrin A. Kattan, Asif Mahmood, Shahid M. Ramay Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations 2020 Chin. Phys. B 29 097101

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Vanadium based XVO3 (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

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Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations