Soft norm-conserving pseudopotential for carbon

A soft, norm-conserving pseudopotential for carbon is presented and its performance tested by calculations on atomic states and on diamond: electronic energy levels of different atomic configurations, equilibrium lattice constant, bulk modulus, and the TA(X) frozen-phonon frequency are accurately reproduced. Convergence of the total energy of diamond with the size of the plane-wave basis set is compared for several frequently used pseudopotentials, and it is shown that calculations with the reported pseudopotential can be performed at considerably lower cost than with the other norm-conserving pseudopotentials, without loosing the accuracy of the latter in predicting structural and dynamical properties. The rapid convergence of the results with the plane-wave cutoff is comparable to the performance of the Vanderbilt's ultrasoft pseudopotentials. The transferability of the pseudopotential to other electronic configurations is discussed. Received 8 September 1999     

A characterization of quadrics by intersection numbers

This work is inspired by a paper of Hertel and Pott on maximum non-linear functions (Hertel and Pott, A characterization of a class of maximum non-linear functions. Preprint, 2006). Geometrically, these functions correspond with quasi-quadrics; objects introduced in De Clerck et al. (Australas J Combin 22:151–166, 2000). Hertel and Pott obtain a characterization of some binary quasi-quadrics in affine spaces by their intersection numbers with hyperplanes and spaces of codimension 2. We obtain a similar characterization for quadrics in projective spaces by intersection numbers with low-dimensional spaces. Ferri and Tallini (Rend Mat Appl 11(1): 15–21, 1991) characterized the non-singular quadric Q(4,q) by its intersection numbers with planes and solids. We prove a corollary of this theorem for Q(4,q) and then extend this corollary to all quadrics in PG(n,q),n ≥ 4. The only exceptions occur for q even, where we can have an oval or an ovoid as intersection with our point set in the non-singular part.      

Ferromagnetism in the periodic Anderson model. A comparison of spectral density approximation (SDA), modified alloy analogy (MAA) and modified perturbation theory (MPT)

We compare different approximation schemes for investigating ferromagnetism in the periodic Anderson model. The use of several approximations allows for a detailed analysis of the implications of the respective methods, and also of the mechanisms driving the ferromagnetic transition. For the Kondo limit, our results confirm a previously proposed mechanism leading to ferromagnetic order, namely an RKKY exchange mediated via the formation of Kondo screening clouds in the conduction band. The contrary case is found in the intermediate-valence regime. Here, the bandshift correction ensuring a correct high-energy expansion of the self-energy is essential. Inclusion of damping effects reduces stability of the ferromagnetic phase. Received 5 June 2000 and Received in final form 3 August 2000     

Thermomagnetic history effects across the first order magneto-structural transition in the giant magnetocaloric Fe-Rh alloy

We investigate the electronic structure of Sr₂FeMoO₆/SrTiO₃ (SFMO/STO) multilayers using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their properties within the GGA and GGA+U methods. We examin more especially the role of the interface on the magnetic and transport properties of these multilayers taking into account a possible Fe deficiency at the interface and we show that bulk behaviour is rapidly recovered due to the strong localization of the interfacial perturbation. For perfect interfaces, the whole structure is found half-metallic within the GGA+U method; the situation being ambiguous within the GGA method where SFMO is at the limit of being half-metallic depending on the structural deformation induced by the STO layer. This leads us to the conclusion that such a system could be used as injection electrode and tunnel barrier in magnetic tunnel junctions with a fully spin polarized injected current. For Fe deficient interfaces, we show that the interfacial densities of states are nearly unpolarized showing that this kind of imperfection has potentially a strong impact on the properties of the multilayers.     

A wavelet-based methodology for monitoring thermoelastic structures

A wavelet-based methodology for detecting critical events in displacement and temperature histories, obtained by monitoring in-situ thermoelastic structures, is proposed. It is based on the wavelet analysis of thermoelastic potentials furnishing also the possibility to detect separately cases in which sudden jumps occur in the displacement history from those in which they occur on temperature history.     

ChemInform Abstract: Study of Phase Transformation in BaTe2O6 by in situ High‐Pressure X‐Ray Diffraction,Raman Spectroscopy,and First‐Principles Calculations.

The title compound is synthesized by solid state reaction of a stoichiometric mixture of BaCO₃ and TeO₂ (air, 550 °C for 6 h, and 650 °C for 12 h).     

ChemInform Abstract: A New n = 4 Layered Ruddlesden—Popper Phase K2.5Bi2.5Ti4O13 Showing Stoichiometric Hydration.

Polycrystalline K_2.5Bi_2.5Ti₄O₁₃ (I) is prepared by solid state reaction of KNO₃, Bi₂O₃, and TiO₂ (Al₂O₃ crucible, 750 °C, 16 h).     

ChemInform Abstract: Supertetrahedral Networks and Lithium‐Ion Mobility in Li2SiP2 and LiSi2P3.

Polycrystalline Li₂SiP₂ (I) and LiSi₂P₃ (II) are prepared by solid state reaction of stoichiometric amounts of the elements at 1123 K and 1223 K (II), resp.