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

Magnetism,optical,and thermoelectric response of CdFe_2O_4by using DFT scheme
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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. 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.
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第3期376-383,共8页 中国物理B(英文版)
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)
关键词 frustrated magnetism density functional theory John-Teller distortion Hund's rule frustrated magnetism, density functional theory, John-Teller distortion, Hund's rule
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