Volume 101, Number 5, March 2013
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||20 March 2013|
Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3)
Department of Materials Science and Engineering, Drexel University - Philadelphia, PA 19104, USA
Received: 15 October 2012
Accepted: 20 February 2013
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.
PACS: 73.63.-b – Electronic transport in nanoscale materials and structures / 73.22.-f – Electronic structure of nanoscale materials and related systems
© EPLA, 2013
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.