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Stability and magne...
Stability and magnetism of FeN high-pressure phases
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- Kartsev, Alexey (författare)
- 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
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- Feya, Oleg D. (författare)
- Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia
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- Bondarenko, Nina (författare)
- Uppsala universitet,Materialteori
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- Kvashnin, Alexander G. (författare)
- Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia;Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia
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(creator_code:org_t)
- 2019
- 2019
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 21:9, s. 5262-5273
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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