Study on Ca Segregation toward an Epitaxial Interface between Bismuth Ferrite and Strontium Titanate.

Segregation is a crucial phenomenon, which has to be considered in functional material design. Segregation processes in perovskite oxides have been the subject of ongoing scientific interest, since they can lead to a modification of properties and a loss of functionality. Many studies in oxide thin films have focused on segregation toward the surface using a variety of surface-sensitive analysis techniques. In contrast, here we report a Ca segregation toward an in-plane compressively strained heterostructure interface in a Ca- and Mn-codoped bismuth ferrite film. We are using advanced transmission electron microscopy techniques, X-ray photoelectron spectroscopy, and density functional theory (DFT) calculations. Ca segregation is found to trigger atomic and electronic structure changes at the interface. This includes the reduction of the interface strain according to the Ca concentration gradient, interplanar spacing variations, and oxygen vacancies at the interface. The experimental results are supported by DFT calculations, which explore two segregation scenarios, i.e., one without oxygen vacancies and Fe oxidation from 3+ to 4+ and one with vacancies for charge compensation. Comparison with electron energy loss spectroscopy (EELS) measurements confirms the second segregation scenario with vacancy formation. The findings contribute to the understanding of segregation and indicate promising effects of a Ca-rich buffer layer in this heterostructure system.

Magnetic and structural depth profiles of Heusler alloy Co2FeAl0.5Si0.5 epitaxial films on Si(1 1 1).

The depth-resolved chemical structure and magnetic moment of [Formula: see text], thin films grown on Si(1 1 1) have been determined using x-ray and polarized neutron reflectometry. Bulk-like magnetization is retained across the majority of the film, but reduced moments are observed within 45[Formula: see text] of the surface and in a 25[Formula: see text] substrate-interface region. The reduced moment is related to compositional changes due to oxidation and diffusion, which are further quantified by elemental profiling using electron microscopy with electron energy loss spectroscopy. The accuracy of structural and magnetic depth-profiles obtained from simultaneous modeling is discussed using different approaches with different degree of constraints on the parameters. Our approach illustrates the challenges in fitting reflectometry data from these multi-component quaternary Heusler alloy thin films.

Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si.

By using first-principles calculations we show that the spin-polarization reverses its sign at atomically abrupt interfaces between the half-metallic Co2(Fe,Mn)(Al,Si) and Si(1 1 1). This unfavourable spin-electronic configuration at the Fermi-level can be completely removed by introducing a Si-Co-Si monolayer at the interface. In addition, this interfacial monolayer shifts the Fermi-level from the valence band edge close to the conduction band edge of Si. We show that such a layer is energetically favourable to exist at the interface. This was further confirmed by direct observations of CoSi2 nano-islands at the interface, by employing atomic resolution scanning transmission electron microscopy.

Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111).

Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors.