  The properties of newly discovered polar ScFeO3 with magnetic ordering are
examined using Ab initio calculations and symmetry mode analysis. The GGA+U
calculation confirms the stability of polar R3c Phase in ScFeO3 and the
pressure induced phase transition to non-polar Pnma phase. Octahedron tilting
and structural properties as a function of applied pressure have been analyzed.
The origin of polar phase is associated with instability of non-polar R-3c
phase and group theory using the symmetry mode analysis has been applied to
understand this instability as well as the spontaneous polarization of polar
R3c phase. The magnetic phase transition shows G-type AFM ordering of Fe3+ ion
within Goodenough-Kanamori theory and the possibility of magnetic spin
structure has been analyzed by using energy analysis including spin canting
possibility.
