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Pressure-induced structural,magnetic and transport transitions in Sr2FeO3 from first-principles

Author:
Jia, Ting  Zeng, Zhi  Lin, H. Q.  


Journal:
AIP ADVANCES


Issue Date:
2017


Abstract(summary):

The serial system Srn+1FenO2n+1(n=3D 1,2,3 : : :) with the FeO4 square planar motif exhibits abundant phase transitions under pressure. In this work, we investigate the pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles. Our results show that the system undergoes a structural transition from Immm to Ammm when the volume decreases by 30%, together with a spin-state transition (SST) from high-spin (S =3D 2) to intermediate-spin (S =3D 1), an antiferromagnetic-to-ferromagnetic transition and an insulator-to-metal transition (IMT). Besides, the IMT here is a bandwidth controlled transition, but little influenced by the SST. (C) 2016 Author(s).


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