| Affiliation: | 1. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, Pakistan;2. Materials Modeling Lab, Department of Physics, Islamia College Peshawar, Peshawar, Pakistan;3. Department of Physics, University of Peshawar, Peshawar, Pakistan;4. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia;5. Chemical Engineering Department, College of Engineering, King Saud University Riyadh, Riyadh, Saudi Arabia;6. Physics and Astronomy Department, King Saud University Riyadh, Riyadh, Saudi Arabia |
| Abstract: | Highly spin-polarized ferromagnetic materials are essential for efficient spintronic devices. Here, 100% spin-polarized compounds Rb2TaZ6 (Z = Cl, Br) studied via density functional theory are reported. These compounds show stability in the ferromagnetic phase with cubic symmetry and half metallic behavior, thereby exhibiting a nonzero direct band gap in the spin-down channel and zero band gap in the spin-up configuration. The Ta-d sates contribute mainly to the net magnetic moments as explained by the crystal field theory and density of states. High Curie temperatures of 960.35 and 1021.74 K for Ra2TaCl6 and Rb2TaBr6, along with maximum spin polarizability, make these compounds favorable for efficient spintronic applications. |
