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

TL;DR

This paper uses NMTO-based downfolding to derive tight-binding parameters for chromium nitride, analyzing its band structure, chemical bonding, and effects of lattice distortion in different crystal structures.

Contribution

It introduces a detailed tight-binding parametrization for chromium nitride using NMTO, including effects of lattice distortion and different crystal symmetries.

Findings

Derived tight-binding parameters for Cr d bands.

Analyzed chemical bonding in cubic and orthorhombic structures.

Discussed the impact of lattice distortion on electronic properties.

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.