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Stability and magnetism of FeN high-pressure phases
RAS, Comp Ctr FEB, Khabarovsk, Russia;Natl Res Tomsk State Univ, 36 Lenina Pr, Tomsk 634050, Russia;Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland.ORCID iD: 0000-0002-3916-3443
Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia;Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia.ORCID iD: 0000-0002-0718-6691
2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 9, p. 5262-5273Article in journal (Refereed) Published
Abstract [en]

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 in particular a 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 over a wide range of external pressures and can persist at zero pressure as a metastable phase. Further, we have shown that this phase has a relatively low Curie temperature and may possess non-collinear magnetism.

Place, publisher, year, edition, pages
2019. Vol. 21, no 9, p. 5262-5273
National Category
Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-381088DOI: 10.1039/c8cp07165aISI: 000461722700054PubMedID: 30776037OAI: oai:DiVA.org:uu-381088DiVA, id: diva2:1306295
Available from: 2019-04-23 Created: 2019-04-23 Last updated: 2019-04-23Bibliographically approved

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Bondarenko, Nina

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