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Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO3 and TiO2 anatase. Two types of interfaces have been considered: LaO/TiO2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO2 interface, the changes are more gradual

journal of nanomaterials

Electronic and Magnetic Properties of the Interface LaAl<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mtext>O</mml:mtext><mml:mtext>3</mml:mtext></mml:msub></mml:mrow></mml:math>/Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mtext>O</mml:mtext><mml:mtext>2</mml:mtext></mml:msub></mml:mrow></mml:math>Anatase from Density Functional Theory

Electronic and Magnetic Properties of the Interface LaAlO3/TiO2Anatase from Density Functional Theory