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arXiv · 1203.0713

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

Xiaofeng Wang·Min Zhu·Juan Huang·Wenhui Xie
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Abstract

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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Xiaofeng Wang, Min Zhu, Juan Huang, Wenhui Xie. 2012-04-02. Tight-binding parametrization for the chromium nitride: A NMTO study. https://arxiv.org/abs/1203.0713

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