Electronic structure and magnetism in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n=1,2,3)

Abstract

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, but the extended nature of the wavefunctions makes them weakly correlated. The carbide sheets are prone to long range magnetic order. We evaluate the stability of these states to enhanced electron--electron interactions through a 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.

4 pages, 4 figures

References in corpus (5)

• Electric Field Effect in Atomically Thin Carbon Films
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Room-temperature ferromagnetism in graphite driven by 2D networks of point defects
• Electrically tunable quantum anomalous Hall effect in 5d transition-metal adatoms on graphene

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