Nina J. Lane, Michel W. Barsoum, James M. Rondinelli
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 in pristine sheets of Tan+1Cn with increasing dimensionality (n). We find that the Ta 5d states dominate, but due to the extended nature of the wavefunctions, they are weakly correlated. The carbide sheets are prone to long range magnetic order, and we evaluate the stability of these states to enhanced electron--electron interactions, which we include using an onsite Hubbard $U$ correction. Lastly, we find spin orbit interactions strongly renormalize the band structure for n=2, but play a minor role in n=1 and 3 sheets.
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http://arxiv.org/abs/1210.1241
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