Fermi-surface pockets in $YB{a}_{2}C{u}_3{O}_{6.5}$ : A comparison of ab initio techniques

Abstract

We study the Fermi surface of metallic, non-magnetic \textit{ortho}-II YBa${}_2$Cu${}_3$O${}_{6.5}$ using three different density-functional-based band-structure techniques (GGA, GGA+U, PSIC). The calculated Fermi surface exhibits no pockets in GGA+U and PSIC, 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 electron-like --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.

7 pages, 5 figures, in print on PRB 79 (2009)

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• Forces and atomic relaxations in the pSIC approach with ultrasoft pseudopotentials
• Fermi surfaces and quantum oscillations in underdoped high-Tc superconductors YBa2Cu3O6.5 and YBa2Cu4O8
• Heteroanionic Stabilization of Ni${}^{1+}$ with Nonplanar Coordination in Layered Nickelates
• Fermi-surface pockets in magnetic underdoped cuprates from first principles