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Entropy 2015, 17(10), 6765-6782;

A Tale of Two Entangled InstabilitiesThe Dual Role of δ-O in HgBa2Can-1CunO2(n+1)+δ

Division of Energy and Materials, Department of Chemistry and Chemical Engineering, Chalmers Uniersity of Technology, Kemivägen 4, S-41296 Gothenburg, Sweden
Academic Editors: Demosthenes Ellinas, Giorgio Kaniadakis, Jiannis Pachos and Antonio Maria Scarfone
Received: 6 July 2015 / Revised: 22 September 2015 / Accepted: 29 September 2015 / Published: 5 October 2015
(This article belongs to the Special Issue Quantum Computation and Information: Multi-Particle Aspects)
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Low-energy instabilities in the hole-doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of interpretations of these possibly related properties rely on mappings onto three bands spanned by the three atomic orbitals Cu3d(x2y2)(σ), O2px(σ), and O2py(σ), these three local orbitals spanning the Zhang–Rice band (ZRB), the lower Hubbard bands (LHB) and the upper Hubbard bands (UHB), respectively. Here we demonstrate by means of supercell Density Functional Theory (DFT) (a) how oxygen intercalation affects the structures of the buffer layers, and (b) how the attenuated crystal field pulls two additional oxygen bands in the CuO2 plane to the Fermi level. The self-consistent changes in electronic structure reflected in the corresponding changes in external potential comprise formal properties of the Hohenberg–Kohn theorems. Validation of present days’ approximate exchange-correlation potentials to capture these qualitative effects by means of supercell DFT is made by comparing computed doping dependent structural shifts to corresponding experimentally observed correlations. The simplest generalization of Bardeen–Cooper–Schrieffer (BCS) theory is offered to articulate high-critical temperature superconductivity (HTS) from a normal state where crystal field causes states related to two non-hybridizing bands to coalesce at EF. View Full-Text
Keywords: entanglement; multi-band; degeneracy; crystal field control; duality; two gaps entanglement; multi-band; degeneracy; crystal field control; duality; two gaps

Figure 1a

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Panas, I. A Tale of Two Entangled InstabilitiesThe Dual Role of δ-O in HgBa2Can-1CunO2(n+1)+δ. Entropy 2015, 17, 6765-6782.

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