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Chin. Phys. B, 2020, Vol. 29(9): 097101    DOI: 10.1088/1674-1056/ab99ad

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

N A Noor1, Nosheen Mushahid1, Aslam Khan2, Nessrin A. Kattan3, Asif Mahmood4, Shahid M. Ramay5
1 Department of Physics, University of Lahore, Lahore 54000, Pakistan;
2 Physics Department, KFUEIT, Rahim Yar Khan, Punjab, Pakistan;
3 Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia;
4 College of Engineering, Chemical Engineering Department, King Saud University Riyadh, Riyadh 11451, Saudi Arabia;
5 Department of Physics and Astronomy, College of Science, King Saud University Riyadh, Riyadh 11451, Saudi Arabia
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      Published:  05 September 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:;

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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