Chain metallicity and antiferro-paramagnetism competition in underdoped YBa$_2$Cu$_3$O$_{6+.pdfVIP

a r X i v : 0 8 0 3 .0 4 8 4 v 2 [ c o n d - m a t .s u p r - c o n ] 2 1 J u l 2 0 0 8 Chain metallicity and antiferro-paramagnetism competition in underdoped YBa2Cu3O6+x: a first principles description Alessio Filippetti, Giorgia M. Lopez, Mauro Mantega, and Vincenzo Fiorentini SLACS CNR-INFM and Dipartimento di Fisica, Universita? di Cagliari, I-09042 Monserrato (CA), Italy (Dated: July 21, 2008) 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 non-magnetic Cu1+Ox chains at any x. Ordering produces one- dimensional metallic bands, while configurations with non-aligned 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 antiferro-paramagnetic competition depends on x, but only weakly on the ordering state of the chains. PACS numbers: Valid Pacs A central puzzle in the physics of the archetypal high- Tc superconducting cuprate YBa2Cu3O6+x is the oc- currence of several seemingly concurrent phase transi- tions –structural, magnetic, order-disorder, insulating- metal, and superconducting– in the underdoped region of the (T,x) phase diagram. Superconductivity sets on at xc～0.35, so that an insulator-metal transition (IMT) should occur around the same doping. This IMT, proba- bly associated with a change in magnetic state, is thought be related to an order-disorder transition in the Cu-O chains [1]; holes form a Fermi glass in the low-doping Mott insulator up to a density h～0.07 per CuO2 (roughly corresponding to xc), above which they start percolating in the planes leading to a conventional metal state. Ex- periments, however, suggest that CuO chains undergo an independent IMT at lower doping than the CuO2 planes. At strong to moderate underdoping (x～0.