Crystal and Electronic Structure of High-Temperature Superconductive Layered Cuprates in Temperature Interval 100–300 K

Svetlana G. Titova, Alexey V. Lukoyanov

Research output: Contribution to journalArticlepeer-review

Abstract

For two HTSC materials, Y1−xCaxBa2Cu3O6.7 and Tl0.8Hg0.2Ba2Ca2Cu3O8.15, their crystal structure has been studied earlier in the temperature interval 100–300 K. It is shown that for both compounds, the height of CuO5 pyramids has a minimum in temperature interval from ∼ 150 to ∼ 250 K. The electronic structure is calculated using first principles based on the obtained data of crystal structure. It is revealed that a decrease in the CuO5 pyramid height leads to the appearance of the electronic state density peak with an energy of 0.3–0.4 eV under Fermi level. Localized states of barium and apical oxygen make the main contribution to this peak. By reduction the temperature below ∼ 150 K, these localized electronic states disappear, and under continuous cooling, the superconductivity appears.

Original languageEnglish
Pages (from-to)1999-2002
Number of pages4
JournalJournal of Superconductivity and Novel Magnetism
Volume31
Issue number7
DOIs
Publication statusPublished - 1 Jul 2018
Externally publishedYes

Keywords

  • Crystal structure
  • Cuprates
  • Electronic structure
  • High-temperature superconductors
  • Localization of charge carriers

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