Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene

We present density functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.Comment: 10 pages, 7 figures, to appear in J. Chem. Phy

Experimental investigation of the elastoplastic response of aluminum silicate spray dried powder during cold compaction

Mechanical experiments have been designed and performed to investigate the elasto-plastic behaviour of green bodies formed from an aluminum silicate spray dried powder used for tiles production. Experiments have been executed on samples obtained from cold compaction into a cylindrical mould and include: uniaxial strain, equi-biaxial flexure and high-pressure triaxial compression/extension tests. Two types of powders have been used to realize the green body samples, differing in the values of water content, which have been taken equal to those usually employed in the industrial forming of traditional ceramics. Yielding of the green body during compaction has been characterized in terms of yield surface shape, failure envelope, and evolution of cohesion and void ratio with the forming pressure, confirming the validity of previously proposed constitutive models for dense materials obtained through cold compaction of granulates.Comment: 17 pages; Journal of the European Ceramic Society, 201

High-order density-matrix perturbation theory

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward.Comment: 4 page

First-principles study of lattice instabilities in the ferromagnetic martensite Ni2_2MnGa

The phonon dispersion relations and elastic constants for ferromagnetic Ni$_2$MnGa in the cubic and tetragonally distorted Heusler structures are computed using density-functional and density-functional perturbation theory within the spin-polarized generalized-gradient approximation. For $0.9<c/a<1.06$, the TA$_2$ tranverse acoustic branch along $[110]$ and symmetry-related directions displays a dynamical instability at a wavevector that depends on $c/a$. Through examination of the Fermi-surface nesting and electron-phonon coupling, this is identified as a Kohn anomaly. In the parent cubic phase the computed tetragonal shear elastic constant, C$^\prime$=(C$_{11}-$C$_{12}$)/2, is close to zero, indicating a marginal elastic instability towards a uniform tetragonal distortion. We conclude that the cubic Heusler structure is unstable against a family of energy-lowering distortions produced by the coupling between a uniform tetragonal distortion and the corresponding $[110]$ modulation. The computed relation between the $c/a$ ratio and the modulation wavevector is in excellent agreement with structural data on the premartensitic ($c/a$ = 1) and martensitic ($c/a$ = 0.94) phases of Ni$_2$MnGa.Comment: submitted to Phys. Rev.

One perception, two perspectives: measuring psychological contract dimensionality through the Psychological Contract Content Questionnaire

The present study aims to contribute to the validity strengthening of a psychological contract measure, assessing the dimensionality of the item structure of the Psychological Contract Content Questionnaire (PCCQ). According to the authors (De Vos, Buyens, & Schalk, 2003), the scale consists of two theoretical dimensions, one to measure perceived employer inducement (PEI) and the other to measure perceived employee contributions (PEC), both from the employee's perception, each divided into five content areas. Different structure models were tested in newcomers (police officers working in the Penitentiary Administration attending a one-year training) in two different stages of their entry: at their early entrance (three weeks, TI; 436 respondents) and after their encounter with the operative environment (eight months, T2; 519 respondents). Analyses were carried out using nonparametric item response theory (IRT) approach and multidimensional IRT approach. Results showed that psychological contract is a single latent construct that describes the general perception that the employee has about his/her relationship with the organization and reciprocal obligations fulfilment

Spontaneous polarization and piezoelectric constants of III-V nitrides

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry phase approach to polarization in solids. The piezoelectric constants are found to be up 10 times larger than in conventional III-V's and II-VI's, and comparable to those of ZnO. Further properties at variance with those of conventional III-V compounds are the sign of the piezoelectric constants (positive as in II-VI's) and the very large spontaneous polarization.Comment: RevTeX 4 pages, improved upon revie

The OPERA magnetic spectrometer

The OPERA neutrino oscillation experiment foresees the construction of two magnetized iron spectrometers located after the lead-nuclear emulsion targets. The magnet is made up of two vertical walls of rectangular cross section connected by return yokes. The particle trajectories are measured by high precision drift tubes located before and after the arms of the magnet. Moreover, the magnet steel is instrumented with Resistive Plate Chambers that ease pattern recognition and allow a calorimetric measurement of the hadronic showers. In this paper we review the construction of the spectrometers. In particular, we describe the results obtained from the magnet and RPC prototypes and the installation of the final apparatus at the Gran Sasso laboratories. We discuss the mechanical and magnetic properties of the steel and the techniques employed to calibrate the field in the bulk of the magnet. Moreover, results of the tests and issues concerning the mass production of the Resistive Plate Chambers are reported. Finally, the expected physics performance of the detector is described; estimates rely on numerical simulations and the outcome of the tests described above.Comment: 6 pages, 10 figures, presented at the 2003 IEEE-NSS conference, Portland, OR, USA, October 20-24, 200

Diverse cis-regulation of a vacuolar metal transporter in Arabidopsis thaliana and Arabidopsis halleri.

The vacuolar metal transporter VMT is involved in metal hyperaccumulation. VMT isexpressed at higher levels in metal hyperaccumulators Arabidopsis halleri and Noccaeacaerulescens than in non-accumulator species, such as Arabidopsis thaliana. To gatherinformation about the different transcriptional cis-regulation of VMT, we performed an insilico comparison of promoter sequences amplified from a variety of Brassicaceae species,including both hyper- and non-accumulators, and three putative motifs were identified andchosen for further in vivo analysis. Three different sequences corresponding to the VMTpromoter were amplified in A. halleri. Truncated forms were generated isolating the coresequence and deleting two of the motifs, while site-directed mutagenesis was performedon the third motif. The cloned sequences were fused to the GUS reporter gene and theobtained constructs were used for A. thaliana transformation (AtVMT promoter was used ascontrol). Promoters of both A. thaliana and A. halleri VMT are active in roots, guard cellsand hydathodes, but only Ah-pVMT seems to be specific for leaf mesophyll and trichomes