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تسجيل مستخدم جديدPressure-Induced Restoration of the Reversed Crystal-Field Splitting in $alpha$-Sr$_2$CrO$_4$
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Motivated by an experimental finding that the successive phase transitions in $alpha$-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.
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The origin of successive phase transitions observed in the layered perovskite $alpha$-Sr$_2$CrO$_4$ is studied by the density-functional-theory-based electronic structure calculation and mean-field analysis of the proposed low-energy effective model.
We find that, despite the fact that the CrO$_6$ octahedron is elongated along the $c$-axis of the crystal structure, the crystal-field level of nondegenerate $3d_{xy}$ orbitals of the Cr ion is lower in energy than that of doubly degenerate $3d_{yz}$ and $3d_{xz}$ orbitals, giving rise to the orbital degrees of freedom in the system with a $3d^2$ electron configuration. We show that the higher (lower) temperature phase transition is caused by the ordering of the orbital (spin) degrees of freedom.
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Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a three-orbital Hubb
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