Exploring ferromagnetic half-metallic nature of Cs₂NpBr₆ via spin polarized density functional theory*

Abstract

By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μ B toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.

Activating a Multielectron Reaction of NASICON-Structured Cathodes toward High Energy Density for Sodium-Ion Batteries

“…It is found that the band gap of the Cr-doped sample is smaller (2.312 eV) than that of the pristine sample (2.664 eV), demonstrating that the Cr doping induced improved capability for carrying both electrons and ions. In addition, the band structure can be divided into two paired lines, which correspond to the ±1/2 spin quantum number (up and down for +1/2 and −1/2) . The two paired lines in Na 3 V 2 (PO 4 ) 3 are well overlapped, while in Na 3 V 1.5 Cr 0.5 (PO 4 ) 3 , some lines are not.…”

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

“…12 The alterations in the ratio or replacement of constituent cations and anions in the basic structure of perovskites AMX 3 alter their optoelectronic and magneto electronic properties 13 by resultingA 2 MX 6, 12 AMX 3 14 and A 2 BMX 6 15 like compounds (where, A, B and M are cations, and X is anion). Among the resulting compounds, some are halfmetallic [16][17][18][19][20][21][22][23][24] ferromagnetic having excellent physical properties. These have 100% spin polarization at Fermi level, as; they are metallic in one spin state and insulating or semiconducting in other spin state.…”

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

“…Our results are consistent with previous results, where the compounds of similar structures were found to be ferromagnetic. [ 27–29 ] We, therefore, consider Config‐II (ferromagnetic state) of these compounds for further calculations.…”

“…[ 37 ] If a compound is formed in a chemical reaction with release of energy (exothermic reaction), then it will be stable in the resulting phase. Theoretically, Δ H f can be calculated for the A 2 BX 6 compound by the following relation [ 29 ] where E Total ( A 2 BX 6 ) and E A , E B E x are ground‐state energies of compound A 2 BX 6 and A , B , and X atoms, respectively. The calculated values of Δ H f for Rb 2 TaCl 6 and Rb 2 TaBr 6 are −30.014 and −24.455 eV, respectively.…”

“…Recently, K 2 PtCl 6 ‐type cubic perovskite inorganic compounds such as Cs 2 NpBr 6 , K 2 MoCl 6 , Cs 2 MoCl 6 , and Cs 2 MnF 6 have received considerable attention because of their excellent half‐metallic ferromagnetic properties. [ 27–29 ] However, the complete physical properties of these materials are yet to be investigated. In this regard, we select Rb 2 TaZ 6 (Z = Cl, Br) for first‐principles calculations of their magnetic and spin‐dependent transport properties along with crystal structure analysis.…”