Pressure-Induced Restoration of the Reversed Crystal-Field Splitting in α-Sr2CrO4
Abstract
Motivated by an experimental finding that the successive phase transitions in α-Sr2CrO4 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.
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