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Electronic structure and phase transition in polar ScFeO3 from first principles calculations

Author:
Kim, Bog G.  Toyoda, Masayuki  Park, Janghee  Oguchi, Tamio  


Journal:
JOURNAL OF ALLOYS AND COMPOUNDS


Issue Date:
2017


Abstract(summary):

The properties of newly discovered polar ScFeO3 with antiferromagnetic (AFM) 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 R3c 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 with energy scale of similar to 200 meV/f.u., which can be understood by Goodenough-Kanamori theory. The magnetic easy axis calculation with spin orbit coupling confirms antiferromagnetic anisotropy in ScFeO3 and spin canting may be realized within similar to 0.2 meV/f.u. (C) 2017 Elsevier B.V. All rights reserved.


Page:
187---193


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