Low energy bands and transport properties of chromium arsenide

TL;DR

This paper develops an effective Hamiltonian for CrAs using a combined tight-binding and down-folding approach, predicting electronic and magnetic properties consistent with experiments and density functional theory.

Contribution

It introduces a novel method to derive an effective model for CrAs, capturing its low-energy electronic structure and transport properties.

Findings

Effective Hamiltonian accurately describes CrAs electronic structure.

Predicted Fermi surface and density of states match experimental data.

Transport and magnetic properties are consistent with measurements.

Abstract

We apply a method that combines the tight-binding approximation and the Lowdin down-folding procedure to evaluate the electronic band structure of the newly discovered pressure-induced superconductor CrAs. By integrating out all low-lying arsenic degrees of freedom, we derive an effective Hamiltonian model describing the Cr d bands near the Fermi level. We calculate and make predictions for the energy spectra, the Fermi surface, the density of states and transport and magnetic properties of this compound. Our results are consistent with local-density approximation calculations as well as they show good agreement with available experimental data for resistivity and Cr magnetic moment.