论文标题
压力引起的恢复相反的水晶场分裂以$α$ -sr $ _2 $ cro $ _4 $
Pressure-Induced Restoration of the Reversed Crystal-Field Splitting in $α$-Sr$_2$CrO$_4$
论文作者
论文摘要
Motivated by an experimental finding that the successive phase transitions in $α$-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将系统分为高温莫特绝缘和低温抗铁磁绝缘阶段。
Motivated by an experimental finding that the successive phase transitions in $α$-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.
