Akademik Veri Yönetim Sistemi
Indian Journal of Physics, cilt.98, sa.6, ss.2005-2014, 2024 (SCI-Expanded)
The magnetic characters of VPd2Br4 spinel were calculated using different spin orientations, and electronic properties were investigated using different potential approaches. The ferromagnetic (FM) phase was the most stable magnetic state according to magnetic orientation calculations. The lattice parameter of VPd2Br4 spinel in the FM phase was obtained as 11.17 Å. Elastic analyses showed that the FM phase was mechanically stable. Cauchy’s pressure (C12–C44), B/G ratio, and Poisson’s ratio (ν) values were obtained as 22.819 GPa, 5.89, and 0.419 at 0 GPa pressure, respectively. Therefore, VPd2Br4 spinel was ductile at 0 GPa pressure. As a result of elastic calculations, Debye temperature was obtained as 136 K. The total magnetic moment value of VPd2Br4 spinel in the FM phase was obtained as 2.00 µB/f.u. The V-atom with a magnetic moment value of 1.868 µB was the most partial contribution to the total magnetic moment. According to electronic properties, minority electron states of VPd2Br4 spinel had semiconductor character, while majority electron states showed metallic character. The band gaps in the minority electron states were calculated as 1.358 eV, 1.705 eV, 2.011 eV, and 2.253 eV according to the GGA, GGA + 1 eV, GGA + 2 eV, and GGA + 3 eV approaches, respectively. These band gaps in the minority electron states and the metallic characters in the majority electron states indicated that VPd2Br4 spinel had 100% spin polarization. Thus, using different approaches, VPd2Br4 spinel was obtained as a true half-metallic material in the FM phase.