Electronic structure ofBaCu2As2andSrCu2As2:sp-band metals

Abstract

The electronic structures of ${\text{ThCr}}_{2}{\text{Si}}_{2}$ structure ${\text{BaCu}}_{2}{\text{As}}_{2}$ and ${\text{SrCu}}_{2}{\text{As}}_{2}$ are investigated using density-functional calculations. The $\text{Cu}\text{ }d$ 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.