Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance

In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation (LSDA) band structure calculations are shown to agree within approximately 0.1 eV. Subsequently we investigate the qualitative transferability of bulk derived SEPs to Fe/MgO/Fe tunnel junctions. We find that the SEP method is particularly well suited to address the tight binding transferability problem because the transferability error at the interface can be characterized not only in orbital space (via the interface local density of states) but also in real space (via the system potential). To achieve a quantitative parameterization, we introduce the notion of ghost semi-empirical pseudopotentials extracted from the first-principles calculated Fe/MgO bonding interface. Such interface corrections are shown to be particularly necessary for barrier widths in the range of 1 nm, where interface states on opposite sides of the barrier couple effectively and play a important role in the transmission characteristics. In general the results underscore the need for separate tight binding interface and bulk parameter sets when modeling conduction through thin heterojunctions on the nanoscale.Comment: Submitted to Journal of Applied Physic

Cd-vacancy and Cd-interstitial complexes in Si and Ge

The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of the EFG is, however, a difficult task. This paper aims at understanding the interaction of Cd impurities with vacancies and interstitials in Si and Ge, which represents a controversial issue. We apply two complementary ab initio methods in the framework of density functional theory (DFT), (i) the all electron Korringa-Kohn-Rostoker (KKR) Greenfunction method and (ii) the Pseudopotential-Plane-Wave (PPW) method, to search for the correct local geometry. Surprisingly we find that both in Si and Ge the substitutional Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the Cd on the bond-center site. This complex has a very small EFG, allowing a unique assignment of the small measured EFGs of 54MHz in Ge and 28MHz in Si. Also, for the Cd-selfinterstitial complex we obtain a highly symmetrical split configuration with large EFGs, being in reasonable agreement with experiments

Vacancy complexes with oversized impurities in Si and Ge

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio methods, the pseudopotential plane wave (PPW) method and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the structure of vacancy complexes with 11 different sp-impurities. For the case of Sn in Si, we confirm the split configuration and obtain good agreement with EPR data of Watkins. In general we find that all impurities of the 5sp and 6sp series in Si and Ge prefer the split-vacancy configuration, with an energy gain of 0.5 to 1 eV compared to the substitutional complex. On the other hand, impurities of the 3sp and 4sp series form a (slightly distorted) substitutional complex. Al impurities show an exception from this rule, forming a split complex in Si and a strongly distorted substitutional complex in Ge. We find a strong correlation of these data with the size of the isolated impurities, being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure

Ballistic Spin Injection from Fe into ZnSe and GaAs with a (001), (111), and (110) orientation

We present first-principles calculations of ballistic spin injection in Fe/GaAs and Fe/ZnSe junctions with orientation (001), (111), and (110). We find that the symmetry mismatch of the Fe minority-spin states with the semiconductor conduction states can lead to extremely high spin polarization of the current through the (001) interface for hot and thermal injection processes. Such a symmetry mismatch does not exist for the (111) and (110) interfaces, where smaller spin injection efficiencies are found. The presence of interface states is found to lower the current spin polarization, both with and without a Schottky barrier. Finally, a higher bias can also affect the spin injection efficiency.Comment: 12 pages, 18 figure

THE ACCUSED IS ENTERING THE COURTROOM: THE LIVE-TWEETING OF A MURDER TRIAL.

© 2017 Informa UK Limited, trading as Taylor & Francis GroupThe use of social media is now widely accepted within journalism as an outlet for news information. Live tweeting of unfolding events is standard practice. In March 2014, Oscar Pistorius went on trial in the Gauteng High Court for murder. Hundreds of journalists present began live-tweeting coverage, an unprecedented combination of international interest, permission to use technology and access which resulted in massive streams of consciousness reports of events as they unfolded. Based on a corpus of Twitter feeds of twenty-four journalists covering the trial, this study analyses the content and strategies of these feeds in order to present an understanding of how microblogging is used as a live reporting tool. This study shows the development of standardised language and strategies in reporting on Twitter, concluding that journalists adopt a narrow range of approaches, with no significant variation in terms of gender, location, or medium. This is in contrast to earlier studies in the field (Awad, 2006, Hedman, 2015; Kothari, 2010; Lariscy, Avery, Sweetser, & Howes, 2009 Lasorsa, 2012; Lasorsa, Lewis, & Holton, 2011; Sigal, 1999, Vis, 2013).Peer reviewe

Property-Based Testing - The ProTest Project

The ProTest project is an FP7 STREP on property based testing. The purpose of the project is to develop software engineering approaches to improve reliability of service-oriented networks; support fault-finding and diagnosis based on specified properties of the system. And to do so we will build automated tools that will generate and run tests, monitor execution at run-time, and log events for analysis. The Erlang / Open Telecom Platform has been chosen as our initial implementation vehicle due to its robustness and reliability within the telecoms sector. It is noted for its success in the ATM telecoms switches by Ericsson, one of the project partners, as well as for multiple other uses such as in facebook, yahoo etc. In this paper we provide an overview of the project goals, as well as detailing initial progress in developing property based testing techniques and tools for the concurrent functional programming language Erlang

On the complementarity of Hyper-K and LBNF

The next generation of long-baseline experiments is being designed to make a substantial step in the precision of measurements of neutrino-oscillation probabilities. Two qualitatively different proposals, Hyper-K and LBNF, are being considered for approval. This document outlines the complimentarity between Hyper-K and LBNF.Comment: 5 pager