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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      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:;

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

[1] Lines M E and Glass A M 2001 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Oxford University Press)
[2] Schindler M, Hawthorne F C and Baur W H 2000 Chem. Mater. 12 1248
[3] Singh D J 2006 Phys. Rev. B 73 094102
[4] Selbin J 1965 Chem. Rev. 65 153
[5] Hawthorne F and Calvo C 1977 J. Solid State Chem. 22 157
[6] Erum N and Iqbal M A 2017 Chin. Phys. B 26 047102
[7] Shpanchenko R V, Chernaya V V, Tsirlin A A, Chizhov P S, Sklovsky D E, Antipov E V, Khlybov E P, Pomjakushin V, Balagurov A M, Medvedeva J E, Kaul E E and Geibel C 2004 Chem. Mater. 16 3267
[8] Belik A A, Azuma M, Saito T, Shimakawa Y and Takano M 2005 Chem. Mater. 17 269
[9] Hui S 2001 Solid State Ionics 143 275
[10] Li Y, Lu Y, Zhao C, Hu Y S, Titirici M M, Li H, Huang X and Chen L 2017 Energy Storage Mater. 7 130
[11] Larcher D and Tarascon J M 2015 Nat. Chem. 7 19
[12] Ponomarev B K, Red'kin B S and Sinitsyn V V 2012 Inorg. Mater.: Appl. Res. 3 338
[13] Nakajima T, Isobe M, Tsuchiya T, Ueda Y and Kumagai T 2008 Nat. Mater. 7 735
[14] Nakajima T, Isobe M, Tsuchiya T, Ueda Y and Kumagai T 2009 J. Lumin. 129 1598
[15] Belik A A and Takayama-Muromachi E 2006 J. Solid State Chem. 179 1650
[16] Patwe S J and Rao U R K 1995 J. Mater. Sci. Lett. 14 1702
[17] Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2K, An Augmented Plane Wave+local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universiẗat Wien Austria)
[18] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[19] Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[20] Koller D, Tran F and Blaha P 2011 Phys. Rev. B 83 195134
[21] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Saeed Y, Kachmar A and Carignano M A 2017 J. Phys. Chem. C 121 1399
[23] Saeed Y, Singh N and Schwingenschlögl U 2012 Adv. Functn. Mater. 22 2792
[24] Saeed Y, Singh N and Schwingenschlögl U 2014 Appl. Phys. Lett. 104 033105
[25] Saeed Y, Singh N and Schwingenschlögl U 2014 Appl. Phys Lett. 105 031915
[26] Singh N, Saeed Y and Schwingenschlögl U 2014 Phys. Status Solidi RRL 8 849
[27] Madsen G K and Singh D J 2006 Comput. Phys. Commun. 175 67
[28] Folland G B 1995 Introduction to Partial Differential Equations (Princeton: Princeton University Press)
[29] Kokalj A 1999 J. Mol. Graph. Modell. 17 176
[30] Stoumpos C C, Cao D H, Clark D J et al. 2016 Chem. Mater. 28 2852
[31] Topor L, Navrotsky A, Zhao Y and Weidner D J 1997 J. Solid State Chem. 132 131
[32] Ji X, Yu Y, Ji J, Long J, Chen J and Liu D 2015 J. Alloy Compd. 623 304
[33] Mahmood Q, Javed A, Murtaza G and Alay-E-Abbas S 2015 Mater. Chem. Phys. 162 831
[34] Sajjad M, Alay-E-Abbas S, Zhang H, Noor N, Saeed Y, Shakir I and Shaukat A 2015 J. Magn. Magn. Mater. 390 78
[35] Behram R B, Iqbal M, Alay-E-Abbas S, Sajjad M, Yaseen M, Arshad M I and Murtaza G 2016 Mater. Sci. Semicond. Process. 41 297
[36] Nazir S, Mahmood I, Noor N, Laref A and Sajjad M 2019 High Energy Density Phys. 33 100715
[37] Roknuzzaman M, Ostrikov K, Wang H, Du A and Tesfamichael T 2017 Sci. Rep. 7 1
[38] Ciftci Y, Çolakoglu K, Deligoz E and Ozisik H 2008 Mater. Chem. Phys. 108 120
[39] Hao Y J, Chen X R, Cui H L and Bai Y L 2006 Physica B 382 118
[40] Noor N, Mahmood Q, Rashid M, Haq B U and Laref A 2018 Ceram. Int. 44 13750
[41] Sajjad M, Singh N, Sattar S, Wolf S D and Schwingenschlögl U 2019 ACS Appl. Energy Mater. 2 3004
[42] Hassan M, Shahid A and Mahmood Q 2018 Solid State Commun. 270 92
[43] Sabir B, Murtaza G, Mahmood Q, Ahmad R and Bhamu K 2017 Curr. Appl. Phys. 17 1539
[44] Majid F, Nasir M T, Algrafy E, Sajjad M, Noor N, Mahmood A and Ramay S M 2020 J. Mater. Res. Techn. 9 6135
[45] Noor N A, Mahmood Q, Hassan M, Laref A, Rashid M 2018 J. Mol. Graph. Modell. 84 152
[46] Yasukawa M, Ueda K, Fujitsu S and Hosono H 2017 Ceram. Int. 43 9653
[47] Angsten T, Martin L W and Asta M 2018 Chem. Mater. 30 587
[48] Saal J E, Kirklin S, Aykol M, Meredig B and Wolverton C 2013 JOM 65 1501
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