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Title

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

Authors
Barbiellini, Bernardo
Markiewicz, Robert
Bansil, Arun
Published in Physical Review. B, Condensed Matter. 2012, vol. 86, p. 235111
Abstract 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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Research group Groupe Giamarchi
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JARLBORG, Thomas N. et al. Different doping from apical and planar oxygen vacancies in Ba2CuO4−δ and La2CuO4−δ: First-principles band structure calculations. In: Physical Review. B, Condensed Matter, 2012, vol. 86, p. 235111. https://archive-ouverte.unige.ch/unige:35454

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Deposited on : 2014-04-08

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