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Chin. Phys. B, 2018, Vol. 27(3): 037103    DOI: 10.1088/1674-1056/27/3/037103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Magnetism, optical, and thermoelectric response of CdFe2O4 by using DFT scheme

Q Mahmood1, M Yaseen2, K C Bhamu3, Asif Mahmood4, Y Javed2, Shahid M Ramay5
1 Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Lahore 54000, Pakistan;
2 Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan;
3 Department of Physics, Goa University, Goa 403206, India;
4 Chemical Engineering Department, College of Engineering, King Saud University, Riyadh, Saudi Arabia;
5 Physics and Astronomy Department, College of Science, King Saud University, Riyadh, Saudi Arabia
Abstract  Comparative analysis of electronic, magnetic, optical, and thermoelectric properties of CdFe2O4, calculated by employing 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 electrical 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.
Keywords:  frustrated magnetism      density functional theory      John-Teller distortion      Hund's rule  
Received:  24 October 2017      Revised:  30 November 2017      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Corresponding Authors:  M Yaseen     E-mail:  myaseen_taha@yahoo.com

Cite this article: 

Q Mahmood, M Yaseen, K C Bhamu, Asif Mahmood, Y Javed, Shahid M Ramay Magnetism, optical, and thermoelectric response of CdFe2O4 by using DFT scheme 2018 Chin. Phys. B 27 037103

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