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arXiv · 1501.02049

Emergence of quasi-one-dimensional physics in Mo$_3$S$_7$(dmit)$_3$, a nearly-isotropic three-dimensional molecular crystal

A. C. Jacko·C. Janani·Klaus Koepernik·B. J. Powell
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Abstract

We report density functional theory calculations for Mo$_3$S$_7$(dmit)$_3$. We derive an ab initio tight-binding model from overlaps of Wannier orbitals; finding a layered model with interlayer hopping terms $\sim3/4$ 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.

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A. C. Jacko, C. Janani, Klaus Koepernik, B. J. Powell. 2015-01-09. Emergence of quasi-one-dimensional physics in Mo$_3$S$_7$(dmit)$_3$, a nearly-isotropic three-dimensional molecular crystal. https://doi.org/10.1103/physrevb.91.125140

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