Chain metallicity and antiferro-paramagnetism competition in underdoped YBa$_2$Cu$_3$O$_{6+x}$: a first principles description

Details Chain metallicity and antiferro-paramagnetism competition in underdoped YBa$_2$Cu$_3$O$_{6+x}$: a first principles description Chain metallicity and antiferro-paramagnetism competition in underdoped YBa$_2$Cu$_3$O$_{6+x}$: a first principles description

2008-03-04

arxiv.org/abs/0803.0484v2

Physics

Condensed Matter

Superconductivity

4 pages, 6 figures, 2 tables

Scientific paper

10.1103/PhysRevB.78.233103

We describe from advanced first principles calculations the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa$_2$Cu$_3$O$_{6+x}$. We find a strong tendency of doping oxygens to order into non-magnetic Cu$^{1+}$O$_x$ chains at any $x$. Ordering produces one-dimensional metallic bands, while configurations with non-aligned oxygens are insulating. The Cu$^{2+}$O$_2$ 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 antiferro-paramagnetic competition depends on $x$, but only weakly on the ordering state of the chains.

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