Effects of excess or deficiency of oxygen content on the electronic structure of high-$T_C$ cuprates

Abstract

Band structure calculations are presented for large supercells of Ba${}_2$CuO${}_4$ (BCO) with O-vacancies in planar or apic al positions, and of superoxygenated La${}_2$CuO${}_4$ (LCO) with oxygen interstitials in the La${}_2$O${}_2$ layers. It is foun d that apical oxygen vacancies in BCO act as electron dopants and makes the electronic structure similar to that of hole doped LCO. Excess oxygen interstitials forming wires in the La${}_2$O${}_2$ layers of LCO are shown to yield a much larger density-of-states at the Fermi energy than for the stoichiometric compound related with a segmentation of the Fermi surface. Anti-ferromagnetic (AFM) spin fluctuations are strengthened by O-vacancies in BCO as well as by oxygen interstitials in LCO, but are strongly suppressed in O-deficient LCO. Our results indicate the complexity of doping by O-vacancies, and by ordered defects that are a significant factor contr olling the electronic properties of cuprates.

arXiv comment5 pages, 3 figures, Proceedings Superstripe 2012 Conference, Erice July 2012

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• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
• Electronic structure of superoxygenated La2NiO4 domains with ordered oxygen interstitials
• Multiple electronic components and Lifshitz transitions by oxygen wires formation in layered cuprates and nickelates
• Electronic structure of HgBa${}_2$CuO${}_{4+\delta }$ with self-organized interstitial oxygen wires in the Hg spacer planes
• Electronic structure, doping, order and disorder in cuprate superconductors
• Searching for Superconductivity in High Entropy Oxide Ruddlesden-Popper Cuprate Films