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

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.

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