Electronic structure of BaCu2As2 and SrCu2As2: sp-band metals
Abstract
The electronic structures of ThCr2Si2 structure BaCu2As2 and SrCu2As2 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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