Pressure-Induced Restoration of the Reversed Crystal-Field Splitting in $\hat{I}\pm$-Sr${}_2$CrO${}_4$

Abstract

Motivated by an experimental finding that the successive phase transitions in $\hat{I}\pm$-Sr${}_2$CrO${}_4$ observed at ambient pressure ceases to exist under high pressures, we carry out the density-functional-theory-based electronic structure calculations and demonstrate that the reversal of the crystal-field splitting reported previously is restored under high pressures, so that the orbital degrees of freedom disappears, resulting in the single phase transition that divides the system into high-temperature Mott insulating and low-temperature antiferromagnetic insulating phases.

5 pages, 1 figure, to appear in JPS Conf. Proc. (Proceedings for SCES2019)