First-principles calculations of the YBa₂Cu₃O₇/PrBa₂Cu₃O₇ interface

DOI10.1016/J.MATCOM.2009.05.012MaRDI QIDQ975023zbMATH OpenOpenAlexDBLPWikidataFDO

Authors B. E. Eshmatov

Publication date 8 June 2010

Published in Mathematics and Computers in Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.matcom.2009.05.012

zbMATH Keywords

PBCOsuperconductorYBCO

Mathematics Subject Classification ID

Statistical mechanics of superfluids (82D50) Statistical mechanics of superconductors (82D55)

Review text

GGA and LSDA+U electronic structure calculations for the isostructural compounds YBCO and PBCO are presented, as well as for a \(1 \times 1\) YBCO/PBCO supercell. The authors establish that a simplified ferromagnetic alignment of the magnetic moments does not significantly affect the electronic structure of the systems under consideration. In particular, the CuO\(_2\) planes which are responsible for superconductivity in the case of YBCO are studied, finding only a small charge transfer at the YBCO/PBCO interface. At the same time, the partial Cu \(3d\) DOS of the YBCO/PBCO system deviates strongly from the YBCO and PBCO bulk shapes, adopting a clearly metallic character. This rearrangement is attributed to a significant reorganization of the states deep below the Fermi level. Some graphical illustrations are provided in the last part of this paper.

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• Calculations of EPR\(_g\) factors for the isolated tetragonal Cu\(^{2+}\)(II) centre in mechanically processed YBa\(_2\)Cu\(_3\)O\(_{7-\delta}\) superconductors
• scientific article; zbMATH DE number 1284409 (Why is no real title available?)
• Electronic structures of quasi-one-dimensional ferrimagnetic insulator \(\mathrm{Ca}_3\mathrm{Co}_2 \mathrm{O}_6\)
• STUDY OF CHARGE TRANSFER AND STRUCTURE FACTOR CALCULATION IN YTTERBIUM SELENIDE
• SUPERCONDUCTING PROPERTIES AND ORIENTATION BEHAVIOR OF REBa₂Cu₃O_y (RE = Yb, Er, Sm, Nd and La) FILMS BY METAL-ORGANIC DEPOSITION

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