Tunable Rashba effect in two-dimensional LaOBiS2 films: Ultrathin candidates for spin field effect transistors

Rashba spin splitting is a two-dimensional (2D) relativistic effect closely related to spintronics. However, so far there is no pristine 2D material to exhibit enough Rashba splitting for the fabrication of ultrathin spintronic devices, such as spin field effect transistors (SFET). On the basis of first-principles calculations, we predict that the stable 2D LaOBiS2 with only 1 nm of thickness can produce remarkable Rashba spin splitting with a magnitude of 100 meV. Because the medium La2O2 layer produces a strong polar field and acts as a blocking barrier, two counter-helical Rashba spin polarizations are localized at different BiS 2 layers. The Rashba parameter can be effectively tuned by the intrinsic strain, while the bandgap and the helical direction of spin states sensitively depends on the external electric field. We propose an advanced Datta-Das SFET model that consists of dual gates and 2D LaOBiS2 channels by selecting different Rashba states to achieve the on-off switch via electric fields. © 2013 American Chemical Society.

Accuracy and transferability of GAP models for tungsten

We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We investigate the performance of a sequence of models based on databases of increasing coverage in configuration space and showcase our strategy of choosing representative small unit cells to train models that predict properties only observable using thousands of atoms. The most comprehensive model is then used to calculate properties of the screw dislocation, including its structure, the Peierls barrier and the energetics of the vacancy-dislocation interaction. All software and raw data are available at www.libatoms.org.

Electrical control of nanoscale functionalization in graphene by the scanning probe technique

Functionalized graphene is a versatile material that has well-known physical and chemical properties depending on functional groups and their coverage. However, selective control of functional groups on the nanoscale is hardly achievable by conventional methods utilizing chemical modifications. We demonstrate electrical control of nanoscale functionalization of graphene with the desired chemical coverage of a selective functional group by atomic force microscopy (AFM) lithography and their full recovery through moderate thermal treatments. Surprisingly, our controlled coverage of functional groups can reach 94.9% for oxygen and 49.0% for hydrogen, respectively, well beyond those achieved by conventional methods. This coverage is almost at the theoretical maximum, which is verified through scanning photoelectron microscope measurements as well as first-principles calculations. We believe that the present method is now ready to realize 'chemical pencil drawing' of atomically defined circuit devices on top of a monolayer of graphene. © 2014 Nature Publishing Group All rights reserved.

Calculation of the electronic structure of carbon films using electron energy loss spectroscopy.

The detailed understanding of the electronic properties of carbon-based materials requires the determination of their electronic structure and more precisely the calculation of their joint density of states (JDOS) and dielectric constant. Low electron energy loss spectroscopy (EELS) provides a continuous spectrum which represents all the excitations of the electrons within the material with energies ranging between zero and about 100 eV. Therefore, EELS is potentially more powerful than conventional optical spectroscopy which has an intrinsic upper information limit of about 6 eV due to absorption of light from the optical components of the system or the ambient. However, when analysing EELS data, the extraction of the single scattered data needed for Kramers Kronig calculations is subject to the deconvolution of the zero loss peak from the raw data. This procedure is particularly critical when attempting to study the near-bandgap region of materials with a bandgap below 1.5 eV. In this paper, we have calculated the electronic properties of three widely studied carbon materials; namely amorphous carbon (a-C), tetrahedral amorphous carbon (ta-C) and C60 fullerite crystal. The JDOS curve starts from zero for energy values below the bandgap and then starts to rise with a rate depending on whether the material has a direct or an indirect bandgap. Extrapolating a fit to the data immediately above the bandgap in the stronger energy loss region was used to get an accurate value for the bandgap energy and to determine whether the bandgap is direct or indirect in character. Particular problems relating to the extraction of the single scattered data for these materials are also addressed. The ta-C and C60 fullerite materials are found to be direct bandgap-like semiconductors having a bandgaps of 2.63 and 1.59eV, respectively. On the other hand, the electronic structure of a-C was unobtainable because it had such a small bandgap that most of the information is contained in the first 1.2 eV of the spectrum, which is a region removed during the zero loss deconvolution.

Part I: Binders & technologies - Basic principles

The first three reports in this series (Parts I, II and III) deals with binders and technologies used in stabilisation/ solidification (S/S) practice and research in the UK. This first part covers 'basic principles'while the second covers 'research' and the third 'applications'. The purpose of this work, which forms part of the Network STARNET on stabilisation/solidification treatment and remediation, is to identify the knowledge gaps and future research needs in this field. This paper describes the details and basic principles of available binders and technologies in the UK. The introduction in the report includes background on S/S, legislation aspects, overview of STARNET and its activities and details of commonly used binder selection criteria. The report is then divided into two main sections. The first covers binders and includes cement, blastfurnace slag, pulverised fuel ash, lime, natural and organophilic clays, bitumen, waste binders and concludes with proprietary binders. The second part details implementation processes for S/S treatment systems starting with ex-situ treatment systems, such as plant processing, direct mixing and in-drum processing and finishes with in-situ treatment processes, such as mechanical mixing and pressure mixing. © 2005 Taylor & Francis Group.