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The properties of newly discovered polar ScFeO3 with magnetic ordering areexamined using Ab initio calculations and symmetry mode analysis. The GGA+Ucalculation confirms the stability of polar R3c Phase in ScFeO3 and thepressure induced phase transition to non-polar Pnma phase. Octahedron tiltingand structural properties as a function of applied pressure have been analyzed.The origin of polar phase is associated with instability of non-polar R-3cphase and group theory using the symmetry mode analysis has been applied tounderstand this instability as well as the spontaneous polarization of polarR3c phase. The magnetic phase transition shows G-type AFM ordering of Fe3+ ionwithin Goodenough-Kanamori theory and the possibility of magnetic spinstructure has been analyzed by using energy analysis including spin cantingpossibility.

Electronic structure and phase transition in polar ScFeO3 from First Principles Calculations