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

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

Jia, Ting;Zeng, Zhi;Lin, H. Q.;
aip advances 2017 Vol. 7 pp. 055703-055703-6
192
jia2017pressureinducedaip

Abstract

The serial system Srn+1FenO2n+1(n=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 = 2) to intermediate-spin (S = 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.

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