Magnetostructural effects and phase transition in Cr2O3 under pressure
Alexander Yu. Dobin, Wenhui Duan, Renata M. Wentzcovitch
Abstract
We have successfully calculated the electronic and structural properties of chromia (Cr2O3) in the Local Spin Density Approximation (LSDA). We predict a transformation from the corundum to the Rh2O3(II) structure around 15 GPa in the anti-ferromagnetic (AFM) phase as well as in the paramagnetic (PM) insulating state which occurs above the Neel temperature (TN). This transition is relevant to interpreting the optical anomalies observed in the absorption spectrum of ruby under pressure. We have modeled the structural properties of the PM state using a Landau-like expansion of the magnetostriction energy. This treatment correctly describes the structural anomalies across TN in the corundum phase and indicates that the AFM and PM insulating states should have distinct compressive behaviors.
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