Magnetism,optical,and thermoelectric response of CdFe_2O_4by using DFT scheme

作     者：Q Mahmood M Yaseen K C Bhamu Asif Mahmood Y Javed Shahid M Ramay 

作者机构：Materials Growth and Simulation Laboratory Department of PhysicsUniversity of the Punjab Department of Physics University of AgricultureFaisalabad Department of Physics Goa University Chemical Engineering Department College of Engineering King Saud University Physics and Astronomy Department College of Science King Saud University 

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

年 卷 期：2018年第27卷第3期

页      面：376-383页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：the Deanship of Scientific Research at King Saud University for the research group project(Grant No.RGP311) UGC for financial support (Dr.D.S.Kothari Postdoctoral Fellowship,Grant No.PH/13–14/0113) Higher Education Commission (HEC),Pakistan for financial support (Grant No.6410/Punjab/NRPU/R&D/HEC/2016) 

主　　题：frustrated magnetism density functional theory John-Teller distortion Hund's rule 

摘      要：Comparative analysis of electronic, magnetic, optical, and thermoelectric properties of CdFe2O4, calculated by em- ploying PBEsol ＋ mBJ has been done. The PBEsol reveals metallic nature, while TB-mBJ illustrates ferromagnetic semiconducting behavior. The reasons behind the origin of ferromagnetism are explored by observing the exchange, crystal field, and John-Teller energies. The optical nature is investigated by analyzing dielectric constants, refraction, absorption coefficient, reflectivity, and optical conductivity. Finally, thermoelectric properties are elaborated by describing the electri- cal and thermal conductivities, Seebeck coefficient, and power factor. The strong absorption for the visible energy and high power factor suggest CdFe2O4 as the potential candidate for renewable energy applications.