Zlatko Nedelkoski

The effect of atomic structure on interface spin-polarization of half-metallic spin valves: Co2MnSi/Ag epitaxial interfaces

Using density functional theory calculations motivated by aberration-corrected electron microscopy, we show how the atomic structure of a fully epitaxial Co2MnSi/Ag interfaces controls the local spin-polarization. The calculations show clear difference in spin-polarization at Fermi level between the two main types: bulk-like terminated Co/Ag and Mn-Si/Ag interfaces. Co/Ag interface spin-polarization switches sign from positive to negative, while in the case of Mn-Si/Ag, it is still positive but reduced. Cross-sectional atomic structure analysis of Co2MnSi/Ag interface, part of a spin-valve device, shows that the interface is determined by an additional layer of either Co or Mn. The presence of an additional Mn layer induces weak inverse spin-polarisation (−7%), while additional Co layer makes the interface region strongly inversely spin-polarized (−73%). In addition, we show that Ag diffusion from the spacer into the Co2MnSi electrode does not have a significant effect on the overall Co2MnSi /Ag performance.

The role of chemical structure on the magnetic and electronic properties of Co2FeAl0.5Si0.5/Si(111) interface

We show that Co2FeAl0.5Si0.5film deposited on Si(111) has a single crystal structure and twin related epitaxial relationship with the substrate. Sub-nanometer electron energy loss spectroscopy shows that in a narrow interface region there is a mutual inter-diffusion dominated by Si and Co. Atomic resolution aberration-corrected scanning transmission electron microscopy reveals that the film has B2 ordering. The film lattice structure is unaltered even at the interface due to the substitutional nature of the intermixing. First-principles calculations performed using structural models based on the aberration corrected electron microscopy show that the increased Si incorporation in the film leads to a gradual decrease of the magnetic moment as well as significant spin-polarization reduction. These effects can have significant detrimental role on the spin injection from the Co2FeAl0.5Si0.5 film into the Si substrate, besides the structural integrity of this junction.

Origin of reduced magnetization and domain formation in small magnetite nanoparticles

The structural, chemical, and magnetic properties of magnetite nanoparticles are compared. Aberration corrected scanning transmission electron microscopy reveals the prevalence of antiphase boundaries in nanoparticles that have significantly reduced magnetization, relative to the bulk. Atomistic magnetic modelling of nanoparticles with and without these defects reveals the origin of the reduced moment. Strong antiferromagnetic interactions across antiphase boundaries support multiple magnetic domains even in particles as small as 12–14 nm.

Correlations between atomic structure and giant magnetoresistance ratio in Co2(Fe,Mn)Si spin valves

We show that the magnetoresistance of Co2FexMn1?xSi-based spin valves, over 70% at low temperature, is directly related to the structural ordering in the electrodes and at the electrodes/spacer (Co2FexMn1?xSi/Ag) interfaces. Aberration-corrected atomic resolution Z-contrast scanning transmission electron microscopy of device structures reveals that annealing at 350??C and 500??C creates partial B2/L21 and fully L21 ordering of electrodes, respectively. Interface structural studies show that the Ag/Co2FexMn1?xSi interface is more ordered compared to the Co2FexMn1?xSi/Ag interface. The release of interface strain is mediated by misfit dislocations that localize the strain around the dislocation cores, and the effect of this strain is assessed by first principles electronic structure calculations. This study suggests that by improving the atomic ordering and strain at the interfaces, further enhancement of the magnetoresistance of CFMS-based current-perpendicular-to-plane spin valves is possible.

Atomic and electronic structure of twin growth defects in magnetite

We report the existence of a stable twin defect in Fe3O4 thin films. By using aberration corrected scanning transmission electron microscopy and spectroscopy the atomic structure of the twin boundary has been determined. The boundary is confined to the (111) growth plane and it is non-stoichiometric due to a missing Fe octahedral plane. By first principles calculations we show that the local atomic structural configuration of the twin boundary does not change the nature of the superexchange interactions between the two Fe sublattices across the twin grain boundary. Besides decreasing the half-metallic band gap at the boundary the altered atomic stacking at the boundary does not change the overall ferromagnetic (FM) coupling between the grains.

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.

The antiphase boundary in half-metallic Heusler alloy Co2Fe(Al,Si): atomic structure, spin polarization reversal, and domain wall effects

Atomic resolution scanning transmission electron microscopy reveals the presence of an antiphase boundary in the half-metallic Co2Fe(Al,Si) full Heusler alloy. By employing the density functional theory calculations, we show that this defect leads to reversal of the sign of the spin-polarization in the vicinity of the defect. In addition, we show that this defect reduces the strength of the exchange interactions, without changing the ferromagnetic ordering across the boundary. Atomistic spin calculations predict that this effect reduces the width of the magnetic domain wall compared to that in the bulk.

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.

Polar Spinel-Perovskite Interfaces: an atomistic study of Fe3O4(111)/SrTiO3(111) structure and functionality

Atomic resolution scanning transmission electron microscopy and electron energy loss spectroscopy combined with ab initio electronic calculations are used to determine the structure and properties of the Fe3O4(111)/SrTiO3(111) polar interface. The interfacial structure and chemical composition are shown to be atomically sharp and of an octahedral Fe/SrO3 nature. Band alignment across the interface pins the Fermi level in the vicinity of the conduction band of SrTiO3. Density functional theory calculations demonstrate very high spin-polarization of Fe3O4 in the interface vicinity which suggests that this system may be an excellent candidate for spintronic applications.

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).