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

doi:10.1088/1674-1056/27/3/037103

中国物理B ›› 2018, Vol. 27 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/27/3/037103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Q Mahmood, M Yaseen, K C Bhamu, Asif Mahmood, Y Javed, Shahid M Ramay

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

收稿日期:2017-10-24 修回日期:2017-11-30 出版日期:2018-03-05 发布日期:2018-03-05
通讯作者: M Yaseen E-mail:myaseen_taha@yahoo.com

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

Received:2017-10-24 Revised:2017-11-30 Online:2018-03-05 Published:2018-03-05
Contact: M Yaseen E-mail:myaseen_taha@yahoo.com

摘要/Abstract

摘要： 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.

关键词: frustrated magnetism, density functional theory, John-Teller distortion, Hund's rule

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.

Key words: frustrated magnetism, density functional theory, John-Teller distortion, Hund's rule

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

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[J]. 中国物理B, 2018, 27(3): 37103-037103.

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[J]. Chin. Phys. B, 2018, 27(3): 37103-037103.

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

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

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