Electronic structures and magnetic properties of spinel ZnMn2O4 under high pressure

Abstract

Spinel ZnMn2O4, which has a Jahn-Teller active Mn3+ ion, was reported to exhibit a first order structural phase transition under high pressure. The c/a ratio in the tetragonal structure reduces drastically from 1.62 to 1.10 at the transition pressure of P-c similar to 23 GPa. The transition was attributed to the change in the electronic configuration of Mn ions. Employing the full-potential linearized augmented plane wave band method, we have investigated the change of the electronic structure with varying both the volume and c/a ratio. Under high pressure, we have demonstrated the structural and the spin-state transition from a high-spin to a low-spin configuration of Mn3+.