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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Bibliographic Details
Published inJournal of superconductivity and novel magnetism Vol. 31; no. 8
Main Authors Mebrek, Moued, Mokaddem, Allel, Doumi, Bendouma, Yakoubi, Abdelkader, Mir, Ali
Format Journal Article
LanguageEnglish
Published United States 15.08.2018
Subjects
ANISOTROPY
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COVALENCE
ELASTICITY
ELECTRONIC STRUCTURE
IRON
IRON CARBIDES
LATTICE PARAMETERS
LEAD CARBIDES
MAGNETIC MOMENTS
STABILITY
W CODES
WAVE PROPAGATION
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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.
ISSN:1557-1939
1557-1947
DOI:10.1007/S10948-017-4506-6