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 N A Noor;Nosheen Mushahid;Aslam Khan;Nessrin A.Kattan;Asif Mahmood;Shahid M.Ramay

作者机构：Department of PhysicsUniversity of LahoreLahore 54000Pakistan Physics DepartmentKFUEITRahim Yar KhanPunjabPakistan Department of PhysicsFaculty of ScienceTaibah UniversityMedinaSaudi Arabia College of EngineeringChemical Engineering DepartmentKing Saud University RiyadhRiyadh 11451Saudi Arabia Department of Physics and AstronomyCollege of ScienceKing Saud University RiyadhRiyadh 11451Saudi Arabia 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第9期

页      面：443-449页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 

基　　金：Deanship of Scientific Research at King Saud University [RGP-311] 

主　　题：density functional theory Born stability criteria Seebeck coefficient power factor 

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 *** structural and thermodynamic stabilities are probed by the tolerance factor(0.98,1.01,and 1.02)with the negative value of enthalpy of *** properties are analyzed in the form of Born stability criteria,ductile/brittle nature(Poisson and Pugh s ratios)and anisotropy *** explore the electronic transport properties,we study the electrical conductivity,thermal conductivity,Seebeck coefficient and power factor in terms of chemical potential and *** values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.