Journal of Physics Condensed Matter, volume 31, issue 29, pages 295601
Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction
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Materials Design SARL, 42 avenue Verdier, 92120 Montrouge, France
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4
Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany
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Publication type: Journal Article
Publication date: 2019-05-02
Journal:
Journal of Physics Condensed Matter
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor: 2.7
ISSN: 09538984, 1361648X
Condensed Matter Physics
General Materials Science
Abstract
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on density functional theory. Depending on the concentration, the presence of these defects in a LaAlO3 slab can suppress the surface conductivity. In contrast, in insulating SrTiO3 slabs already very small concentrations of oxygen vacancies or hydrogen dopant atoms induce a finite occupation of the conduction band. Surface defects in insulating LaAlO3/SrTiO3 heterostructure slabs with three LaAlO3 overlayers lead to the emergence of interface conductivity. Calculated defect formation energies reveal strong preference of hydrogen dopant atoms for surface sites for all structures and concentrations considered. Strong decrease of the defect formation energy of hydrogen adatoms with increasing thickness of the LaAlO3 overlayer and crossover from positive to negative values, taken together with the metallic conductivity induced by hydrogen adatoms, seamlessly explains the semiconductor-metal transition observed for these heterostructures as a function of the overlayer thickness. Moreover, we show that the potential drop and concomitant shift of (layer resolved) band edges is suppressed for the metallic configuration. Finally, magnetism with stable local moments, which form atomically thin magnetic layers at the interface, is generated by oxygen vacancies either at the surface or the interface, or by hydrogen atoms buried at the interface. In particular, oxygen vacancies in the TiO2 interface layer cause drastic downshift of the 3d eg states of the Ti atoms neighboring the vacancies, giving rise to strongly localized magnetic moments, which add to the two-dimensional background magnetization.
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Piyanzina I. I. et al. Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction // Journal of Physics Condensed Matter. 2019. Vol. 31. No. 29. p. 295601.
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Piyanzina I. I., Eyert V., Lysogorskiy Yu. V., TAYURSKII D. A., Kopp T. Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction // Journal of Physics Condensed Matter. 2019. Vol. 31. No. 29. p. 295601.
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TY - JOUR
DO - 10.1088/1361-648X/ab1831
UR - https://doi.org/10.1088%2F1361-648X%2Fab1831
TI - Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction
T2 - Journal of Physics Condensed Matter
AU - Piyanzina, I. I.
AU - Eyert, V.
AU - Lysogorskiy, Yu V
AU - Kopp, T
AU - TAYURSKII, D. A.
PY - 2019
DA - 2019/05/02 00:00:00
PB - IOP Publishing
SP - 295601
IS - 29
VL - 31
SN - 0953-8984
SN - 1361-648X
ER -
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@article{2019_Piyanzina,
author = {I. I. Piyanzina and V. Eyert and Yu V Lysogorskiy and T Kopp and D. A. TAYURSKII},
title = {Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction},
journal = {Journal of Physics Condensed Matter},
year = {2019},
volume = {31},
publisher = {IOP Publishing},
month = {may},
url = {https://doi.org/10.1088%2F1361-648X%2Fab1831},
number = {29},
pages = {295601},
doi = {10.1088/1361-648X/ab1831}
}
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Piyanzina, I. I., et al. “Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction.” Journal of Physics Condensed Matter, vol. 31, no. 29, May. 2019, p. 295601. https://doi.org/10.1088%2F1361-648X%2Fab1831.
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