Spin-orbit coupling effect on pressure-induced phase transitions, magnetic, and electronic properties in YFeO3: A first-principles study

First-principles calculations are performed to study the phase transition, magnetic and electronic properties of YFeO3 including spin-orbit coupling (SOC). Two structural phase transitions are obtained from hexagonal non-perovskite P6(3)cm to Pv-Pnma at -1 GPa and from Pv-Pnma to ppPv-Pnma at 58 GPa, respectively. Meanwhile, a magnetic phase transition from G-type to A-type antiferromagnetic orders appears accompanied by structural phase from Pv-Pnma to ppPv-Pnma phase. Results further indicate that the effect of spin-orbit coupling on the hexagonal phase P63cm is obvious, while may negligible on the orthogonal phases Pv-Pnma and ppPv-Pnma. Correspondingly, the strong SOC leads to the mixing effects of Rashba-type and Zeeman-type spin-splitting at the center of the Brillouin zone in the hexagonal P6(3)cm phase, resulting from d(x2-y2) and dxy orbitals of Fe3+ ion. Moreover, the weak ferromagnetism appears in orthorhombic phase Pv-Pnma, which may be attributed to the spin canting induced by high pressure.