Local structure of Mn in (La1-xHox) 2/3Ca1/3MnO3 studied by X-ray absorption fine structure

Results of X-ray absorption fine structure measurements in manganites (La1-xHox)2/3Ca1/3MnO3 with 0.15 < x < 0.50 are presented. When LaMnO3 is doped with a, divalent element such as Ca2+, substituting for La3+, holes are induced in the filled Mn d orbitais. This leads to a, strong ferromagnetic coupling between Mn sites. Ca ions in La1-xCa xMnO3 introduce a distortion of the crystal lattice and mixed valence Mn ions (Mn3+ and Mn4+). On the other hand, in manganites (La1-xHox)2/3Ca 1/3MnO3 the substitution of La for Ho causes a lattice distortion and induces a disorder, which reduces a magnetic interaction. The ferromagnetic transition temperature and conductivity decrease very quickly with increasing x. The magnetic and transport properties of compounds depend on the local atomic structure around Mn ions. The information on the bond lengths and Debye-Waller factor are obtained from the extended X-ray absorption fine structure (EXAFS) data analysis. The charge state of Mn is determined from the position of the absorption edge in X-ray absorption near edge structure (XANES) data. XAFS results are in good agreement with magnetic characteristics of the studied materials.

Electronic structure and surface properties of SrBi2Ta2O9 and related oxides

The electronic structure of SrBi2Ta2O9 and related oxides such as SrBi2Nb2O9, Bi2WO6 and Bi3Ti4O12 have been calculated by the tight-binding method. In each case, the band gap is about 4.1 eV and the band edge states occur on the Bi-O layers and consist of mixed O p/Bi s states at the top of the valence band and Bi p states at the bottom of the conduction band. The main difference between the compounds is that Nb 5d and Ti 4d states in the Nb and Ti compounds lie lower than the Ta 6d states in the conduction band. The surface pinning levels are found to pin Schottky barriers 0.8 eV below the conduction band edge.

Graphite intercalation compounds under pressure

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the high pressure system ($\gtrsim 18$ GPa) is unstable towards the formation of a novel class of layered structures, with the most stable compound involving carbon sheets containing five- and eight-membered rings. As well as discussing the energetics of the different classes of low enthalpy structures, we comment on the electronic structure of the high pressure compound and its implications for superconductivity.

Bayesian separation and recovery of convolutively mixed autoregressive sources

In this paper we address the problem of the separation and recovery of convolutively mixed autoregressive processes in a Bayesian framework. Solving this problem requires the ability to solve integration and/or optimization problems of complicated posterior distributions. We thus propose efficient stochastic algorithms based on Markov chain Monte Carlo (MCMC) methods. We present three algorithms. The first one is a classical Gibbs sampler that generates samples from the posterior distribution. The two other algorithms are stochastic optimization algorithms that allow to optimize either the marginal distribution of the sources, or the marginal distribution of the parameters of the sources and mixing filters, conditional upon the observation. Simulations are presented.