Eur. Phys. J. Plus (2020) 135: 727
https://doi.org/10.1140/epjp/s13360-020-00743-8

Regular Article

Role of 5d orbital of Re in ferromagnetism and thermoelectric characteristics of Cs₂ReCl/Br₆ double-perovskites: a density functional theory study

¹ Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Kingdom of Saudi Arabia
² Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Kingdom of Saudi Arabia
³ Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Kingdom of Saudi Arabia
⁴ Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Kingdom of Saudi Arabia
⁵ Department of Physics, Faculty of Science, Jazan University, P. O. Box 114, 45142, Gizan, Kingdom of Saudi Arabia
⁶ Basic Sciences Department, Deanship of Preparatory Year and Supporting Studies, Imam Abdulrahman Bin Faisal University, Dammam, Kingdom of Saudi Arabia
⁷ Department of Physics, Faculty of Science, Taibah University, Medina, Kingdom of Saudi Arabia
⁸ Department of Physics, Deanship of Educational Services, Qassim University, 51452, Buraidah, Kingdom of Saudi Arabia
⁹ Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Kingdom of Saudi Arabia

^a qmmustafa@iau.edu.sa
^c bakhtiarjadoon@gmail.com

Received: 3 April 2020
Accepted: 2 September 2020
Published online: 14 September 2020

Abstract

The controlling of characteristics of electronic devices by the spin of the electrons is an integration field of new technology. The magnetic and thermoelectric properties of Cs₂ReCl/Br₆ double-perovskites are explored by the Wien2k and BoltzTraP code. The comparison of energies released in ferromagnetic and paramagnetic states reveals the lower energy state is the ferromagnetic state. The challenge of stability in the FM state is solved by negative formation energy and tolerance factor in the cubic phase. The half-metallic ferromagnetism has been analyzed from band structures and the density of states. The mechanism of HM ferromagnetism is illustrated by the partial density of states in terms of p–d hybridization and the double exchange model. The Spin polarization factor and integer value of total magnetic moment confirm the 100% spin polarization. The thermoelectric response demonstrated by thermal to electrical conductivity ratios and figure of merit which increases the potential of studied materials for thermoelectric devices.