Fermi-surface pockets in YBa2 Cu3 O6.5: Comparison of ab initio techniques

Danilo Puggioni*, Alessio Filippetti, Vincenzo Fiorentini

*Corresponding author for this work

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

We study the Fermi surface of metallic, nonmagnetic ortho-II YBa2 Cu3 O6.5 using three different density-functional-based band-structure techniques [generalized gradient approximation (GGA), GGA+U, and pseudo-self-interaction correction (PSIC)]. The calculated Fermi surface exhibits no pockets in GGA+U and PSIC, and a minor one in GGA. Upon shifting the Fermi level in the vicinity of the calculated value, we instead observe several pocket structures. We calculate their cross-sectional areas and cyclotron masses. Overall, our calculations show no solid evidence of the existence of electronlike-nor, in fact, of any-Fermi-surface pockets in this phase. This suggests that the origin of the pockets should be sought for in other different phases.

Original languageEnglish (US)
Article number064519
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number6
DOIs
StatePublished - Feb 18 2009

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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