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First-principles study of compensation mechanisms in negatively charged LaGaO3/MgAl2O4 interfaces

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posted on 18.03.2014 by Alejandro Rebola, Dillon D. Fong, Jeffrey A. Eastman, Serdar Ogut, Peter Zapol
Thin film oxide heterostructures with a bound charge at the interface require electrical compensation, which can involve redistribution of mobile charge carriers. We explore a model LaGaO3(001)//MgAl2O4(001) heterostructure with nominally negatively charged interfaces using first-principles methods and a Poisson-Boltzmann equation. We find that charge compensation by oxygen vacancies with quadratically decaying concentration away from the interface is more favorable than electronic redistribution. These vacancies have a potential to enhance ionic conductivity along the interfaces.

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This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357

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© 2013 by American Physical Society, Physical Review B. The final publication is available at http://prb.aps.org/abstract/PRB/v87/i24/e245117

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American Physical Society

Language

en_US

issn

1098-0121

Issue date

01/06/2013

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