Multiple Electronic Components and Lifshitz Transitions by Oxygen Wires Formation in Layered Cuprates and Nickelates

Abstract

There is growing compelling experimental evidence that a quantum complex matter scenario made of multiple electronic components and competing quantum phases is needed to grab the key physics of high critical temperature ( T c ) superconductivity in layered cuprates. While it is known that defect self-organization controls T c , the mechanism remains an open issue. Here we focus on the theoretical prediction of the multiband electronic structure and the formation of broken Fermi surfaces generated by the self-organization of oxygen interstitials O i atomic wires in the spacer layers in HgBa 2 CuO 4 ± δ , La 2 CuO 4 ± δ and La 2 NiO 4 ± δ , by means of self-consistent Linear Muffin-Tin Orbital (LMTO) calculations. The electronic structure of a first phase of ordered O i atomic wires and of a second glassy phase made of disordered O i impurities have been studied through supercell calculations. We show the common features of the influence of O i wires in the electronic structure in three types of materials. The ordering of O i into wires leads to a separation of the electronic states between the O i ensemble and the rest of the bulk. The wire formation first produces quantum confined localized states near the wire, which coexist with, Second, delocalized states in the Fermi surface (FS) of doped cuprates. A new scenario emerges for high T c superconductivity, where Kitaev wires with Majorana bound states are proximity-coupled to a 2D d-wave superconductor.