A Tale of Two Entangled Instabilities—The Dual Role of δ-O in HgBa2Can-1CunO2n 1 δReport as inadecuate




A Tale of Two Entangled Instabilities—The Dual Role of δ-O in HgBa2Can-1CunO2n 1 δ - Download this document for free, or read online. Document in PDF available to download.

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

Abstract 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 Cu3dx2−y2σ, O2pxσ, and O2pyσ, 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





Author: Itai Panas

Source: http://mdpi.com/



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