Disorder-induced localisation and suppression of superconductivity in YSr2Cu3O6+x

: By means of ab initio calculations within the local density approximation to density functional theory, we investigate the electronic structure of the 60 K superconductor YSr2Cu3O6+x (YSCO). We focus on the effects of the Sr/Ba substitution and on the main structural modifications induced by this substitution experimentally found in the Sr compound, namely the tetragonal symmetry and the oxygen disorder in the basal plane. In the calculations, this disorder is simulated by using a supercell approach. Due to band structure effects, we find a larger stabilisation free energy of the orthorhombic structure in YBa2Cu3O6+x (YBCO). In YSCO, the tetragonal disordered phase is found to be stabilized by oxygen overdoping (x  >  1) and by sufficiently large mass-enhancement factors, [Formula: see text]. The analysis of the atomic site projected density of states suggests that oxygen disorder in the CuO basal planes of YSCO induces hole localisation, which accounts for the large 30 K reduction of [Formula: see text] with respect to YBCO.