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First principles band-structure calculations for large supercells ofBa$_{2}$CuO$_{4-\delta}$ and La$_{2}$CuO$_{4-\delta}$ with differentdistributions and concentrations of oxygen vacancies show that the effectivedoping on copper sites strongly depends on where the vacancy is located. Avacancy within the Cu layer produces a weak doping effect while a vacancylocated at an apical oxygen site acts as a stronger electron dopant on thecopper layers and gradually brings the electronic structure close to that ofLa$_{2-x}$Sr$_x$CuO$_{4}$. These effects are robust and only depend marginallyon lattice distortions. Our results show that deoxygenation can reduce theeffect of traditional La/Sr or La/Nd substitutions. Our study clearlyidentifies location of the dopant in the crystal structure as an importantfactor in doping of the cuprate planes.

Different doping from apical and planar oxygen vacancies in Ba$_{2}$CuO$_{4-\delta}$ and La$_{2}$CuO$_{4-\delta}$