Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys

We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals, and is able to reproduce the effects of arbitrary strains on the band energies and effective masses in the full Brillouin zone. It introduces only a few additional parameters and is free from any ambiguities that might arise from the definition of the macroscopic strains as a function of the atomic positions. We apply this model to silicon, germanium and their alloys as an illustration. In particular, we make a detailed comparison of tight-binding and ab initio data on strained Si, Ge and SiGe.Comment: Submitted to Phys. Rev.

Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor

We present for the first time two-dimensional resonant inelastic x-ray scattering (RIXS) maps of multilayer and monolayer biisonicotinic acid adsorbed on the rutile TiO2(110) single crystal surface. This enables the elastic channel to be followed over the lowest unoccupied molecular orbitals resonantly excited at the N 1s absorption edge. The data also reveals ultra-fast intramolecular vibronic coupling, particularly during excitation into the LUMO-derived resonance. Both elastic scattering and the vibronic coupling loss features are expected to contain the channel in which the originally excited electron is directly involved in the core-hole decay process. This allows RIXS data for a molecule coupled to a wide bandgap semiconductor to be considered in the same way as the core-hole clock implementation of resonant photoemission spectroscopy (RPES). However, contrary to RPES measurements, we find no evidence for depletion of the participator channel under the conditions of ultra-fast charge transfer from the molecule to the substrate densities of states, on the timescale of the core-hole lifetime. These results suggest that the radiative core-hole decay processes in RIXS are not significantly modified by charge transfer on the femtosecond timescale in this system

Imaging the antiparallel magnetic alignment of adjacent Fe and MnAs thin films

The magnetic coupling between iron and alpha - MnAs in the epitaxial system Fe/MnAs/GaAs(001) has been studied at the sub-micron scale, using element selective x-ray photoemission electron microscopy. At room temperature, MnAs layers display ridges and grooves, alternating alpha (magnetic) and beta (non-magnetic) phases. The self-organised microstructure of MnAs and the stray fields that it generates govern the local alignment between the Fe and alpha - MnAs magnetization directions, which is mostly antiparallel with a marked dependence upon the magnetic domain size

X-ray holographic imaging of magnetic surface spirals in FeGe lamellae

Isotropic helimagnets are known to host a diverse range of chiral magnetic states. In 2016, Rybakov et al., theorized the presence of a surface-pinned stacked spin spiral phase [F. N. Rybakov et al., New J. Phys. 18, 045002 (2016)], which has yet to be observed experimentally. The phase is characterized by surface spiral periods exceeding the host material's fundamental winding period L D . Here, we present experimental evidence for the observation of this state in lamellae of FeGe using resonant x-ray holographic imaging data and micromagnetic simulations. We find images of FeGe lamellae, exceeding a critical thickness of 300 nm ( 4.3 L D ), exhibit contrast modulations with a field-dependent periodicity of λ ≥ 1.4 L D , consistent with theoretical predictions of the stacked spiral state. The identification of this spiral state has significant implications for the stability of other coexisting spin textures, and will help complete our understanding of helimagnetic systems

Promotion of oxygen reduction by a bio-inspired tethered iron phthalocyanine carbon nanotube-based catalyst

Electrocatalysts for oxygen reduction are a critical component that may dramatically enhance the performance of fuel cells and metal-air batteries, which may provide the power for future electric vehicles. Here we report a novel bio-inspired composite electrocatalyst, iron phthalocyanine with an axial ligand anchored on single-walled carbon nanotubes, demonstrating higher electrocatalytic activity for oxygen reduction than the state-of-the-art Pt/C catalyst as well as exceptional durability during cycling in alkaline media. Theoretical calculations suggest that the rehybridization of Fe 3d orbitals with the ligand orbitals coordinated from the axial direction results in a significant change in electronic and geometric structure, which greatly increases the rate of oxygen reduction reaction. Our results demonstrate a new strategy to rationally design inexpensive and durable electrochemical oxygen reduction catalysts for metal-air batteries and fuel cells.close34