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

T. Jarlborg; B. Barbiellini; R. S. Markiewicz; A. Bansil

doi:10.1103/PhysRevB.86.235111

paper

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

arXiv:1211.6737 · doi:10.1103/PhysRevB.86.235111

Abstract

First principles band-structure calculations for large supercells of Ba $_{2}$ CuO $_{4 - δ}$ and La $_{2}$ CuO $_{4 - δ}$ 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 La $_{2 - x}$ Sr $_{x}$ CuO $_{4}$ . 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.

5 pages, 3 figures, accepted in Phys. Rev. B

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Cited by in corpus (1)

Effects of excess or deficiency of oxygen content on the electronic structure of high- $T_{C}$ cuprates

Different doping from apical and planar oxygen vacancies in Ba2​CuO4−δ​ and La2​CuO4−δ​

Abstract

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Cited by in corpus (1)

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