Fermi-surface pockets in magnetic underdoped cuprates from first principlesA. Filippetti, D. Puggioni and V. Fiorentini
CNR-INFM SLACS, and Dipartimento di Fisica of Università di Cagliari - I-09042 Monserrato (CA), Italy, EU
received 13 July 2009; accepted in final form 24 November 2009; published December 2009
published online 4 January 2010
Using an innovative first-principles band theory enabling the exploration of Mott-insulating magnetic cuprates, we study the Fermi surface of underdoped Y1-xCaxBa2Cu3O6 in a selection of magnetically ordered and polaronic states. Inclusion of doping on the antiferromagnetically ordered CuO2 planes causes the appearance of small, hole-like Fermi-surface pockets centered around the nodal points. The pocket properties (area, mass) depend on the underlying magnetic ordering (e.g. change with polaron formation), although the hole-like character is rather persistent for all the examined magnetic states.
71.18.+y - Fermi surface: calculations and measurements; effective mass, g factor.
74.25.Jb - Electronic structure.
74.25.Ha - Magnetic properties.
© EPLA 2009