Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

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.

Modeling of bulk modulus of A2BX6 cubic crystals (A = K, Cs, Rb, TI, NH4; B = tetravalent cation; X = F, Cl, Br, I) using semi-empirical model

“…Furthermore, we noted from the figures that the B depends explicitly on lattice parameter and ionic charge. Table 2 list the calculated values of B for compounds under study along with available data evaluated by other researchers [18,21,[42][43][44][45] for the sake of comparison. It can be seen that our results through proposed relation agrees well with previous calculated data.…”

First-Principles Study of Electronic Structure and Magnetic Properties of SnO2Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (VO)

“…Most of the spin density is concentrated on the doping atom and its nearest neighbor O atoms, consistent with the magnetic moment distributions in Table 2. The spin polarizability [29] is defined as…”

Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites

“…High electrical conductivity (σ) is required for a material's spintronic based applications [48]. Therefore, we have calculated σ using classical Boltzmann theory based computational code BoltzTraP [26] in temperature range 200-1000 K and depicted in Figure 6.…”