Novel Theoretical Prediction of Structural Properties, Ferromagnetic Ordering, and Electronic Structure of Fe{sub 2}PbC MAX Phase
In this study, we have investigated the magnetic stability; ferromagnetic ordering; and structural, elastic, and electronic properties of Fe{sub 2}PbC compound. The calculations are performed by the use of full-potential linearized augmented plane wave method implemented in WIEN2k code. We have foun...
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Published in | Journal of superconductivity and novel magnetism Vol. 31; no. 8 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
United States
15.08.2018
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Subjects | |
Online Access | Get full text |
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Summary: | In this study, we have investigated the magnetic stability; ferromagnetic ordering; and structural, elastic, and electronic properties of Fe{sub 2}PbC compound. The calculations are performed by the use of full-potential linearized augmented plane wave method implemented in WIEN2k code. We have found that the ferromagnetic state of Fe{sub 2}PbC is more stable than non-magnetic state configuration at their equilibrium lattice parameters. The structural and elastic properties suggest that Fe{sub 2}PbC is an anisotropic material, which is stable in the hexagonal MAX phase. The electronic structures show that Fe{sub 2}PbC has metallic-covalent-ionic character. The ferromagnetic performance of Fe{sub 2}PbC is confirmed by the total magnetic moment of 4.15 μ{sub B}, where its main contribution is originated from Fe atoms. |
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ISSN: | 1557-1939 1557-1947 |
DOI: | 10.1007/S10948-017-4506-6 |