Abstract
The crystal structure, magnetic and electronic properties of SmFeO3 under hydrostatic pressure have been studied by first-principles calculations within the generalized gradient approximation plus Hubbard U (GGA + U). The iso-structural phase transition with spin, volume and band gap collapses can be induced by a large enough hydrostatic pressure. The high-spin (HS) state of Fe3+, with the magnetic moment of ~4 μB, is retained at low pressure. The spin crossover occurs at a transition pressure (~68 GPa) with the magnetic moment of Fe3+ decreasing to ~1 μB in low-spin (LS) state. Meanwhile, the reductions of cell volume (by ~−5.43%) and band gap (from >2 eV to ~1.6 eV) of SmFeO3 are obtained when the HS–LS transition happens. Finally, the critical pressure of HS–LS transition, magnetic and electronic properties are found to be Hubbard U dependent.
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