Premium
Magnetoelectronic properties of ferromagnetic compounds Rb 2 TaZ 6 (Z = Cl, Br) for possible spintronic applications
Author(s) -
Ali Malak Azmat,
Murtaza G.,
Khan Afzal,
Algrafy Eman,
Mahmood Asif,
Ramay Shahid M.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26357
Subject(s) - spintronics , ferromagnetism , condensed matter physics , density functional theory , spin (aerodynamics) , materials science , curie temperature , band gap , spin polarization , polarizability , chemistry , physics , computational chemistry , molecule , quantum mechanics , thermodynamics , electron , organic chemistry
Highly spin‐polarized ferromagnetic materials are essential for efficient spintronic devices. Here, 100% spin‐polarized compounds Rb 2 TaZ 6 (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 Ra 2 TaCl 6 and Rb 2 TaBr 6 , along with maximum spin polarizability, make these compounds favorable for efficient spintronic applications.