First principles band-structure calculations for large supercells of Ba2CuO4−δ and La2CuO4−δ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron dopant on the copper layers and gradually brings the electronic structure close to that of La2−xSrxCuO4. These effects are robust and only depend marginally on lattice distortions. Our results show that deoxygenation can reduce the effect of traditional La/Sr or La/Nd substitutions. Our study clearly identifies location of the dopant in the crystal structure as an important factor in doping of the cuprate planes.
@article{arxiv.1211.6737,
title = {Different doping from apical and planar oxygen vacancies in Ba$_{2}$CuO$_{4-\delta}$ and La$_{2}$CuO$_{4-\delta}$},
author = {T. Jarlborg and B. Barbiellini and R. S. Markiewicz and A. Bansil},
journal= {arXiv preprint arXiv:1211.6737},
year = {2012}
}