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Electronic Structure of HgBa2CuO4+δ with Self-organized Interstitial Oxygen Wires in the Hg Spacer Planes

  • Thomas JarlborgEmail author
  • Antonio Bianconi
Article

Abstract

While recent experiments have found that at optimum doping for the highest critical temperature in HgBa2CuO4 + y (Hg1201) the oxygen interstitials (O-i) are not homogeneously distributed but form one-dimensional atomic wires, there are no available information of its electronic structure considering self-organized O-i atomic wires. Here we report the calculated electronic structure of HgBa2CuO4 + y where oxygen interstitials form atomic wires along (1,0,0) crystal direction in the Hg layer. We find that at optimum doping for superconductivity the chemical potential is tuned near an electronic topological Lifshitz transition for the appearing of a second quasi 1D Fermi surface. A first large Fermi surface coexists with a second incipient quasi one-dimensional (1D) Fermi surface related with atomic wires of oxygen interstitials. Increasing oxygen doping the chemical potential is driven to the band edge of the second 1D-band giving a peak in the density-of-states. The new 1D electronic states are confined near the oxygen interstitial wires with a small spread only on nearby sites. Spin-polarized calculations show that the magnetic response is confined in the oxygen-poor domains free of oxygen interstitials wires and it is quite insensitive to the density of O-i wires.

Keywords

Electronic structure Superconductivity Cuprates Ordered impurities 

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Authors and Affiliations

  1. 1.DPMCUniversity of GenevaGeneva 4Switzerland
  2. 2.RICMASS Rome International Center for Materials Science SuperstripesRomeItaly
  3. 3.Institute of CrystallographyConsiglio Nazionale delle Ricerche, CNRRomaItaly
  4. 4.National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)MoscowRussia

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