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Stability and magnetism of FeN high-pressure phases

Abstract

Most of the experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied the formation and stability of high-pressure iron mono-nitride phases, and particularly the new magnetic phase with a NiAs-type structure. We have investigated the role of dynamic, thermodynamic and electronic properties, such as electronic correlations and pressure-induced phase stabilisation. Additionally, we have demonstrated that the new hexagonal FeN phase is stable for a wide range of external pressure and can persist at zero pressure as a metastable phase. Additionally, we have shown that this phase has relativity low Curie temperature and may possess non-collinear magnetism.

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Publication details

The article was received on 20 Nov 2018, accepted on 01 Feb 2019 and first published on 01 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07165A
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Stability and magnetism of FeN high-pressure phases

    A. Kartsev, D. F. Oleg, N. Bondarenko and A. G. Kvashnin, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP07165A

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