Journal
PHYSICAL REVIEW B
Volume 78, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.233103
Keywords
ab initio calculations; antiferromagnetic materials; barium compounds; high-temperature superconductors; metal-insulator transition; paramagnetic materials; yttrium compounds
Funding
- MIUR
- PON-Cybersar
- PRIN 2005
- Fondazione Banco di Sardegna
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We describe, from advanced first principles calculations, the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa2Cu3O6+x. We find a strong tendency of doping oxygens to order into nonmagnetic Cu1+Ox 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.
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