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Different doping from apical and planar oxygen vacancies in Ba2CuO4−δ and La2CuO4−δ: First-principles band structure calculations

Publication date2012

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 dependmarginally 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.

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Citation (ISO format)
JARLBORG, Thomas N. et al. Different doping from apical and planar oxygen vacancies in Ba<sub>2</sub>CuO<sub>4−δ</sub> and La<sub>2</sub>CuO<sub>4−δ</sub>: First-principles band structure calculations. In: Physical review. B, Condensed matter and materials physics, 2012, vol. 86, p. 235111. doi: 10.1103/PhysRevB.86.235111
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Article (Published version)
ISSN of the journal1098-0121

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