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

作　　者：N A Noor Nosheen Mushahid Aslam Khan Nessrin AKattan Asif Mahmood Shahid MRamay 

机构地区：[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

出　　处：《Chinese Physics B》2020年第9期443-449,共7页中国物理B（英文版）

摘　　要：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.

关 键 词：density functional theory Born stability criteria Seebeck coefficient power factor 

分 类 号：TB34[一般工业技术—材料科学与工程]