Electronic Structure of the Complex Hydride NaAlH4

Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of solid state effects in this material. The relaxed hydrogen positions in NaAlH4 are in good agreement with recent experiment. The electronic structure of AlH3 is also ionic. Implications for the binding of complex hydrides are discussed.Comment: 4 pages, 5 figure

Edge States of Monolayer and Bilayer Graphene Nanoribbons

On the basis of tight-binding lattice model, the edge states of monolayer and bilayer graphene nanoribbons (GNRs) with different edge terminations are studied. The effects of edge-hopping modulation, spin-orbital coupling (SOC), and bias voltage on bilayer GNRs are discussed. We observe the following: (i) Some new extra edge states can be created by edge-hopping modulation for monolayer GNRs. (ii) Intralayer Rashba SOC plays a role in depressing the band energy gap $E_g$ opened by intrinsic SOC for both monolayer and bilayer GNRs. An almost linear dependent relation, i.e., $E_g\sim \lambda_R$, is found. (iii) Although the bias voltage favors a bulk energy gap for bilayer graphene without intrinsic SOC, it tends to reduce the gap induced by intrinsic SOC. (iv) The topological phase of the quantum spin Hall effect can be destroyed completely by interlayer Rashba SOC for bilayer GNRs.Comment: 6 pages, 6 figure

Quantum dots and spin qubits in graphene

This is a review on graphene quantum dots and their use as a host for spin qubits. We discuss the advantages but also the challenges to use graphene quantum dots for spin qubits as compared to the more standard materials like GaAs. We start with an overview of this young and fascinating field and will then discuss gate-tunable quantum dots in detail. We calculate the bound states for three different quantum dot architectures where a bulk gap allows for confinement via electrostatic fields: (i) graphene nanoribbons with armchair boundary, (ii) a disc in single-layer graphene, and (iii) a disc in bilayer graphene. In order for graphene quantum dots to be useful in the context of spin qubits, one needs to find reliable ways to break the valley-degeneracy. This is achieved here, either by a specific termination of graphene in (i) or in (ii) and (iii) by a magnetic field, without the need of a specific boundary. We further discuss how to manipulate spin in these quantum dots and explain the mechanism of spin decoherence and relaxation caused by spin-orbit interaction in combination with electron-phonon coupling, and by hyperfine interaction with the nuclear spin system.Comment: 23 pages, 10 figures, topical review prepared for Nanotechnolog

CaB_6: a new semiconducting material for spin electronics

Ferromagnetism was recently observed at unexpectedly high temperatures in La-doped CaB_6. The starting point of all theoretical proposals to explain this observation is a semimetallic electronic structure calculated for CaB_6 within the local density approximation. Here we report the results of parameter-free quasiparticle calculations of the single-particle excitation spectrum which show that CaB_6 is not a semimetal but a semiconductor with a band gap of 0.8 eV. Magnetism in La_xCa_{1-x}B_6 occurs just on the metallic side of a Mott transition in the La-induced impurity band.Comment: 4 pages, 1 postscript figur

Navigating 'the pit of doom': Affective responses to teaching 'grammar'

publication-status: Publishedtypes: ArticleThis article presents the outcomes of a study investigating current secondary English teachers' beliefs about grammar teaching, and illustrates the salience of teachers' emotional response to the issue. Interviews with 31 teachers reveal two discourses which frame the ways in which teachers express their feelings: a dominant discourse of grammar as threatening, reactionary and dull, and an oppositional discourse which positions grammar as inspiring, fascinating, and empowering. The influence of these discourses on practice is explored, along with examples of how attitudes can change as a result of participation in a research project. © 2012 National Association for the Teaching of English

Nonlinear Magneto-Optics of Fe Monolayers from first principles: Structural dependence and spin-orbit coupling strength

We calculate the nonlinear magneto-optical response of free-standing fcc (001), (110) and (111) oriented Fe monolayers. The bandstructures are determined from first principles using a full-potential LAPW method with the additional implementation of spin-orbit coupling. The variation of the spin-orbit coupling strength and the nonlinear magneto-optical spectra upon layer orientation are investigated. We find characteristic differences which indicate an enhanced sensitivity of nonlinear magneto-optics to surface orientation and variation of the in-plane lattice constants. In particular the crossover from onedimensional stripe structures to twodimensional films of (111) layers exhibits a clean signature in the nonlinear Kerr-spectra and demonstrates the versatility of nonlinear magneto-optics as a tool for in situ thin-film analysis.Comment: 28 pages, RevTeX, psfig, submitted to PR

Detection of unsafety in families with parental and/or child developmental problems at the start of family support

Background Risk assessment is crucial in preventing child maltreatment as it can identify high-risk cases in need of child protection intervention. Despite this importance, there have been no validated risk assessment instruments available in the Netherlands for assessing the risk of child maltreatment. Therefore, the predictive validity of the California Family Risk Assessment (CFRA) was examined in Dutch families who received family support. In addition, the added value of a number of experimental items was examined. Finally, it was examined whether the predictive value of the instrument could be improved by modifying the scoring procedure. Methods Dutch families who experienced parenting and/or child developmental problems and were referred by the Centres for Youth and Family for family support between July 2009 and March 2011 were included. This led to a sample of 491 families. The predictive validity of the CFRA and the added value of the experimental items were examined by calculating AUC values. A CHAID analysis was performed to examine whether the scoring procedure could be improved. Results About half of the individual CFRA items were not related to future reports of child maltreatment. The predictive validity of the CFRA in predicting future reports of child maltreatment was found to be modest (AUC = .693). The addition of some of the experimental items and the modification of the scoring procedure by including only items that were significantly associated with future maltreatment reports resulted in a ‘high’ predictive validity (AUC = .795). Conclusions This new set of items might be a valuable instrument that also saves time because only variables that uniquely contribute to the prediction of future reports of child maltreatment are included. Furthermore, items that are perceived as difficult to assess by professionals, such as parental mental health problems or parents’ history of abuse/neglect, could be omitted without compromising predictive validity. However, it is important to examine the psychometric properties of this new set of items in a new dataset