Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3)

Nina J. Lane; Michel W. Barsoum; James M. Rondinelli

doi:10.1209/0295-5075/101/57004

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Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3)

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Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3)

Nina J. Lane, Michel W. Barsoum and James M. Rondinelli

Europhysics letters, v 101(5)

Mar 2013

DOI: https://doi.org/10.1209/0295-5075/101/57004

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http://arxiv.org/abs/1210.1241View

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Abstract

73.22.-f

73.63.-b

Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with dimensionality. We find that the Ta 5d states dominate, and the extended nature of the wave functions makes them weakly correlated. The carbide sheets are prone to long-range magnetic order and we evaluate their stability to enhanced electron-electron interactions through a Hubbard U correction. Lastly, we find that the splitting of the bands near the Fermi level caused by spin-orbit interaction decreases with increasing dimensionality. In the lowest-dimensionality (n = 1) case, the band splitting pushes a conduction band above the Fermi level and leads to a semi-metallic state.

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Title: Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3)
Creators: Nina J. Lane - Drexel University
Michel W. Barsoum - Drexel University
James M. Rondinelli - Drexel University
Publication Details: Europhysics letters, v 101(5)
Publisher: EDP Sciences, IOP Publishing and Società Italiana di Fisica
Number of pages: 5
Resource Type: Journal article
Language: English
Academic Unit: Materials Science and Engineering
Web of Science ID: WOS:000317918000031
Scopus ID: 2-s2.0-84875527476
Other Identifier: 991019167857004721

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Web of Science research areas: Physics, Multidisciplinary