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Thermodynamic Prope...
Thermodynamic Properties of NiAs-FeN Phase from First Principles
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- Kartsev, Alexey (author)
- Res Tomsk State Univ, 36 Lenina Pr, Tomsk 634050, Russia.;CEA Saclay, CNRS, UMR 3680, Serv Phys IEtat Condens DSM IRAMIS SPEC, F-91191 Gif Sur Yvette, France.
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- Bondarenko, Nina G. (author)
- Uppsala universitet,Materialteori
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Res Tomsk State Univ, 36 Lenina Pr, Tomsk 634050, Russia;CEA Saclay, CNRS, UMR 3680, Serv Phys IEtat Condens DSM IRAMIS SPEC, F-91191 Gif Sur Yvette, France. Materialteori (creator_code:org_t)
- DESTECH PUBLICATIONS, INC, 2015
- 2015
- English.
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In: International Conference On Simulation, Modelling And Mathematical Statistics (Smms 2015). - : DESTECH PUBLICATIONS, INC. - 9781605951126 ; , s. 423-427
- Related links:
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https://urn.kb.se/re...
Abstract
Subject headings
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- We present a study of the thermodynamic properties of ferromagnetic FeN phase with nickel arsenide structure in the frameworks of the density functional perturbation theory and generalized gradient approximation (GGA). Discussion of the thermodynamic properties of FeN is given with respect to effect of external hydrostatic pressure applying. The pressure-induced enhancement of Debye temperature is predicted. The vibration densities of states at different pressures calculated by DFPT approach show the phonon band gap opening at pressure 50 GPa.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Iron mononitride
- ab initio calculations
- Thermodynamic properties
Publication and Content Type
- ref (subject category)
- kon (subject category)
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