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Register a new userElectronic and magnetic properties of the interface LaAlO$_3$/TiO$_2$-anatase from density functional theory
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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 LaAlO$_3$ and TiO$_2$-anatase. Two types of interfaces have been considered: LaO/TiO$_2$ and AlO$_2$/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/TiO$_2$ interface the changes are more gradual.
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We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In the absence of hybridization between surface TiO$_2$ and graphene states, dipolar fluctuations govern the minor charge transfer across the interface. As a result, both the substrate and the overlayer retain their pristine electronic structure. The interface with the monolayer graphene retains its gapless linear band dispersion irrespective of the induced epitaxial strain. The potential gradient opens up a few meV bandgap in the case of Bernal stacking and strengthens the interpenetration of the Dirac cones in the case of hexagonal stacking of the bilayer graphene. The difference between the macroscopic average potential of the TiO$_2$ and graphene layer(s) in the heterostructure lies in the range 3 to 3.13 eV, which is very close to the TiO$_2$ bandgap ($sim$ 3.2 eV). Therefore, the proposed heterostructure will exhibit enhanced photo-induced charge transfer and the graphene component will serve as a visible light sensitizer.
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point defects considered here are, oxygen vacancy ($V_O$), oxygen interstitial ($O_i$), titanium vacancy ($V_{Ti}$) and titanium interstitial ($Ti_i$). Out of all the intrinsic defects considered here, $V_{Ti}$ and $Ti_i$ are found to be most stable under equilibrium condition. Whereas, conduction band in anatase is consisted of mainly Ti 3d with a minor component of O 2p states, valence band is found to be mainly composed of O 2p with a minor contribution from Ti 3d states. $V_O$ and $Ti_i$ are found to form localized states in the band gap. Moreover, anisotropy in the effective mass is seen. Finally, an alignment of band diagrams for all the intrinsic defect states is performed using vacuum potential from slab-supercell calculation as reference. This first principle study would help in the understanding of defect-induced insulating to conducting transition in anatase, which would have significant impact in the photocatalytic and optoelectronic area.
Recent experiments have shown that transition metal oxide heterostructures such as SrTiO$_3$-based interfaces, exhibit large, gate tunable, spintronic responses. Our theoretical study showcases key factors controlling the magnitude of the conversion, measured by the inverse Edelstein and Spin Hall effects, and their evolution with respect to an electrostatic doping. The origin of the response can be linked to spin-orbital textures. These stem from the broken inversion symmetry at the interface which produces an unusual form of the interfacial spin-orbit coupling, provided a bulk atomic spin-orbit contribution is present. The amplitudes and variations of these observables are direct consequences of the multi-orbital subband structure of these materials, featuring avoided and topological crossings. Interband contributions to the coefficients lead to enhanced responses and non-monotonic evolution with doping. We highlight these effects using analytical approaches and low energy modeling.
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and optical properties of transition-metal doped TNTs, based on hybrid density functional theory. In particular, we focus on the $3d$, the $4d$, as well as selected $5d$ transition-metal doped TNTs. Thereby, we are able to explain the enhanced optical activity and photocatalytic sensitivity observed in various experiments. We find, for example, that Cr- and W-doped TNTs can be employed for applications like water splitting and carbon dioxide reduction, and for spintronic devices. The best candidate for water splitting is Fe-doped TNT, in agreement with experimental observations. In addition, our findings provide valuable hints for future experimental studies of the ferromagnetic/spintronic behavior of metal-doped titania nanotubes.
We investigate the magnetotransport properties of a two-dimensional electron gas with anisotropic k-cubic Rashba interaction at the $rm{LaAlO_3}$/$rm{SrTiO_3}$ interface. The Landau levels and density of states of the system as well as the magnetotransport coefficients are evaluated. A somehow anomalous beating pattern in low magnetic field regime is found both in the density profile and magnetoresistivity. We discuss the impact of electron density, Landau level broadening and Rashba spin-orbit constant on the appearance of the beatings in low magnetic fields and find that at low electron concentrations and not very strong spin-orbit interactions the beatings smooth out. On the other hand, as the magnetic field increases, the Zeeman term becomes the dominant splitting mechanism leading to the spin-split peaks in SdH oscillations. We also show that the observation of the beatings in low magnetic fields needs a system with rather higher carrier concentration so that the beatings persist up to sufficiently large fields where the oscillations are not smoothed out by Landau level broadening. The quantum Hall plateaus are evaluated and we show the Chern number with both even and odd values is replaced by the odd numbers when two subband energies are close with spin degenerate energy levels. Along with the numerical evaluation of the magnetotransport properties, a perturbative calculation is also performed which can be used in the case of low densities and not very large filling factors.
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