Electronic, magnetic, and pressure-induced elastic investigaments of MnY2O4 oxide spinel

ÖZDEMİR E. M., Doğruer S.

European Physical Journal Plus, vol.138, no.1, 2023 (SCI-Expanded) identifier


© 2023, The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature.The electronic, magnetic, and pressure-induced elastic properties of MnY2O4 oxide spinel were calculated by both the GGA and the GGA + mBJ methods. First, the ferromagnetic phase was obtained as energetically most stable, and the equilibrium lattice parameter was obtained as 9.34 Å. Then the up-spin band gaps were calculated as 0.539 eV and 1.667 eV, and down-spin band gaps were calculated as 3.422 eV and 4.813 eV for the GGA and the GGA + mBJ methods, respectively. In both methods, MnY2O4 was obtained as a semiconductor. However, the method differences had a direct effect on the band gaps. The down-spin electrons had large band gaps. The magnetic moment of MnY2O4 was obtained as 10.0 µB/cell. The biggest contribution to the total magnetic moment came from Mn atom as 4.106 µB. All elastic results showed that MnY2O4 oxide spinel was a brittle material and it was elastically stable. The Debye temperature was obtained as 485 K at 0 GPa pressure.