相关论文: Antisite defects at oxide interfaces
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
We observe two consecutive transitions in La1-xCaxMnO3, x=0.19: ferromagnetic ordering at Tc = 177 K and Jahn-Teller orbital ordering at T_JT = 150 K. The presence of a ferromagnetic insulating state below T_JT shows that the metallic phase…
Transition metal oxides hold great potential for the development of new device paradigms because of the field-tunable functionalities driven by their strong electronic correlations, combined with their earth abundance and environmental…
A Metal-Disordered Mott insulator-Metal heterostructure is studied at half-fiiling using unrestricted Hartree Fock method. The corresponding clean system has been shown to be an insulator for any finite on site correlation. Interestingly we…
A thin oxide layer protects metals from electrochemical corrosion and hence the stability of this oxide layer is crucial for corrosion resistance of metals. The dynamics of cationic and anionic point defects which are injected into this…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the…
Adsorption of Fe on the rutile (110)-surface is investigated by means of {\it ab initio} density functional theory calculations. We discuss the deposition of single Fe atoms, an increasing Fe coverage, as well as the adsorption of small Fe…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Josephson junctions (JJs) are the key element of many devices operating at cryogenic temperatures. Development of time-efficient wafer-scale JJ characterization for process optimization and control of JJ fabrication is essential. Such…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
The anomalous spatial shifts at interface scattering, first studied in geometric optics, recently found their counterparts in the electronic context. It was shown that both longitudinal and transverse shifts, analogous to the Goos-Hanchen…
Nanostructuring of graphene is in part motivated by the requirement to open a gap in the electronic band structure. In particular, a periodically perforated graphene sheet in the form of an antidot lattice may have such a gap. Such systems…
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conventional wisdom holds that incommensurate interface…