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We report a theoretical study of the effects of electron correlations andstructural confinement on the electronic properties and magnetic state ofLaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO)substrate. Using the DFT+U method we compute the electronic band structure,magnetic properties, and phase stability of the 1.5 unit-cell-thickNiO2-terminated LNO thin films. Our results reveal complex diversity of theelectronic states caused by the effects of structural confinement, interfacialcharge transfer and electronic correlations. Our calculations suggest theappearance of in-plane (110) charge disproportionation of the Ni ions in theinterface NiO2 layer of the antiferromagnetically ordered LNO thin films.Moreover, the electronic states of both the AFM and FM LNO/LAO show a largeorbital polarization of the Ni ions in the surface NiO2 layers. We propose thecrucial importance of oxygen defects to explain the metal-to-insulator phasetransition experimentally observed in a few-unit-cell-thick LNO/LAO thin films.

Interplay between electron correlations, magnetic state, and structural confinement in LaNiO3 ultrathin films