We investigate the band structure of chromium nitride using the Nth-order muffin-tin orbitals (NMTO) based downfolding technique. We obtain downfolded Cr d bands including both eg and t2g 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.
Cite
@article{arxiv.1203.0713,
title = {Tight-binding parametrization for the chromium nitride: A NMTO study},
author = {Xiaofeng Wang and Min Zhu and Juan Huang and Wenhui Xie},
journal= {arXiv preprint arXiv:1203.0713},
year = {2012}
}