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Nonstoichiometric Twin Defects in Fe 3 O 4 (111) Thin Films: Atomic and Electronic Structure

Twin defects, prevalent in face centred cubic stacked materials, are observed across a wide range of natural and synthetic specimens. Such defects are essential to the mechanical behaviour of materials e.g. shape memory alloys and mediate stress and strain in both functional and mechanical materials. Fe3O4 is a prototype material for spinel metal oxide structure systems, particularly the ferrite spinels. Recently magnetite has attarcted a lot of attention due to its 100% spin polarisation at the Fermi level, hence large intestet for spintronic applications. Antiphase domain boundaries are the most studied defects in magnetite and theior correlatin to magnetic properties is reported extensively [1,2]. However twins defects magnetite has not been studied on atomic level, and in particular their effect on spin polarisation and overall magnetic properties is not known. In this we have observed twin defects in Fe3O4(111) thin films grown on Ytria stablized ZrO2, determined their atomic structure, and modelled their electronic properties by using Density Functional Theory (DFT).