Tight-binding parametrization for the chromium nitride: A NMTO study

Details Tight-binding parametrization for the chromium nitride: A NMTO study Tight-binding parametrization for the chromium nitride: A NMTO study

2012-03-04

arxiv.org/abs/1203.0713v2

Physics

Condensed Matter

Materials Science

5 pages, 2 figures

Scientific paper

We investigate the band structure of chromium nitride using the $N$th-order muffin-tin orbitals (NMTO) based downfolding technique. We obtain downfolded Cr $d$ bands including both $e_{g}$ and $t_{2g}$ states and the hopping integrals of the tight-binding Cr $d$ bands for both cubic and orthorhombic lattice. We further analyze the chemical bonding and tight-binding parameters from the NMTO produced tight-binding Hamiltonian. The effect of lattice distortion is also discussed according to the downfolded tight-binding parameters.

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