Electronic structure of BaCu$_2$As$_2$ and SrCu$_2$As$_2$: sp-band metals

TL;DR

This study uses density functional calculations to analyze the electronic structures of BaCu₂As₂ and SrCu₂As₂, revealing they are sp-band metals with inert Cu d orbitals and large Fermi surfaces.

Contribution

First detailed computational analysis of BaCu₂As₂ and SrCu₂As₂ electronic structures highlighting their sp-band metallic nature.

Findings

Cu d orbitals are at 3 eV and higher, inert near Fermi level

Materials are moderate DOS sp-band metals

Large Fermi surfaces with low anisotropy

Abstract

The electronic structures of ThCr$_2$Si$_2$ structure BaCu$_2$As$_2$ and SrCu$_2$As$_2$ are investigated using density functional calculations. The Cu $d$ orbitals are located at 3 eV and higher binding energy, and are therefore chemically inert with little contribution near the Fermi energy. These materials are moderate density of states, sp-band metals with large Fermi surfaces and low anisotropy.