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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Cited by in corpus (7)

• High-temperature superconductivity in iron-based materials
• Synthesis, Structure and Properties of Tetragonal Sr2M3As2O2 (M3 = Mn3, Mn2Cu and MnZn2) Compounds Containing Alternating CuO2-Type and FeAs-Type Layers
• NaFe${}_{0.56}$Cu${}_{0.44}$As: A pnictide insulating phase induced by on-site Coulomb interaction
• Direct spectroscopic evidence for completely filled Cu $3d$ shell in BaCu${}_2$As${}_2$ and $\alpha$-BaCu${}_2$Sb${}_2$
• Phase diagram and neutron spin resonance of superconducting NaFe${}_{1-x}$Cu${}_x$As
• Fermi surfaces and Phase Stability of Ba(Fe${}_{1-x}$M${}_x$)${}_2$As${}_2$ (M=Co, Ni, Cu, Zn)
• Novel polymorphic phase of BaCu2As2: impact of flux for new phase formation in crystal growth