Abstract
We report density functional theory calculations for . We derive an ab initio tight-binding model from overlaps of Wannier orbitals; finding a layered model with interlayer hopping terms the size of the in-plane terms. The in-plane Hamiltonian interpolates the kagomé and honeycomb lattices. It supports states localized to dodecahedral rings within the plane, which populate one-dimensional (1D) bands and lead to a quasi-1D spin-one model on a layered honeycomb lattice once interactions are included. Two lines of Dirac cones also cross the Fermi energy.
- Received 23 December 2014
- Revised 3 March 2015
DOI:https://doi.org/10.1103/PhysRevB.91.125140
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