First-principles study of compensation mechanisms in negatively charged LaGaO3/MgAl2O4 interfaces
journal contributionposted on 18.03.2014 by Alejandro Rebola, Dillon D. Fong, Jeffrey A. Eastman, Serdar Ogut, Peter Zapol
Any type of content formally published in an academic journal, usually following a peer-review process.
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.