Chain metallicity and competition between paramagnetism and antiferromagnetism in underdopedYBa2Cu3O6+x: A first principles description

2008/03/31 by Alessio Filippetti, Giorgia M. Lopez, Mauro Mantega +2 · 2 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic and transport properties of perovskites and related materials #Physics of Superconductivity and Magnetism #cond-mat.str-el #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.78.233103

4 pages, 6 figures, 2 tables

arxiv created 2008/07/21 · openalex publication_date 2008/12/10 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We describe, from advanced first principles calculations, the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa₂Cu₃O_6+x. We find a strong tendency of doping oxygens to order into nonmagnetic Cu¹⁺O_x chains at any x. Ordering produces one-dimensional metallic bands, while configurations with nonaligned oxygens are insulating. The Cu²⁺O₂ planes remain insulating and antiferromagnetic up to a threshold between x=0.25 and 0.5, above which a paramagnetic normal-metal state prevails. The in-plane antiferroparamagnetic competition depends on x but only weakly on the ordering state of the chains.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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