Orbital fluctuations in the different phases of LaVO3 and YVO3

We investigate the importance of quantum orbital fluctuations in the orthorhombic and monoclinic phases of the Mott insulators LaVO3 and YVO3. First, we construct ab-initio material-specific t2g Hubbard models. Then, by using dynamical mean-field theory, we calculate the spectral matrix as a function of temperature. Our Hubbard bands and Mott gaps are in very good agreement with spectroscopy. We show that in orthorhombic LaVO3, quantum orbital fluctuations are strong and that they are suppressed only in the monoclinic 140 K phase. In YVO3 the suppression happens already at 300 K. We show that Jahn-Teller and GdFeO3-type distortions are both crucial in determining the type of orbital and magnetic order in the low temperature phases.Comment: 4 pages, 3 figures, final version. To appear in PR

Band structure and optical properties of opal photonic crystals

A theoretical approach for the interpretation of reflectance spectra of opal photonic crystals with fcc structure and (111) surface orientation is presented. It is based on the calculation of photonic bands and density of states corresponding to a specified angle of incidence in air. The results yield a clear distinction between diffraction in the direction of light propagation by (111) family planes (leading to the formation of a stop band) and diffraction in other directions by higher-order planes (corresponding to the excitation of photonic modes in the crystal). Reflectance measurements on artificial opals made of self-assembled polystyrene spheres are analyzed according to the theoretical scheme and give evidence of diffraction by higher-order crystalline planes in the photonic structure.Comment: to appear in PR

Nature of the Mott transition in Ca2RuO4

We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure from long to short c-axis layered perovskite (L-Pbca to S-Pbca); it occurs together with orbital order, which follows, rather than produces, the structural transition. (ii) In the metallic L-Pbca phase the orbital polarization is ~0. (iii) In the insulating S-Pbca phase the lower energy orbital, ~xy, is full. (iv) The spin-flip and pair-hopping Coulomb terms reduce the effective masses in the metallic phase. Our results indicate that a similar scenario applies to Ca_{2-x}Sr_xRuO_4 (x<0.2). In the metallic x< 0.5 structures electrons are progressively transferred to the xz/yz bands with increasing x, however we find no orbital-selective Mott transition down to ~300 K.Comment: 4 pages, 3 figures; published versio

Frustration driven structural distortion in VOMoO4

Nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), magnetization measurements and electronic structure calculations in VOMoO4 are presented. It is found that VOMoO4 is a frustrated two-dimensional antiferromagnet on a square lattice with competing exchange interactions along the side J1 and the diagonal J2 of the square. From magnetization measurements J1+J2 is estimated around 155 K, in satisfactory agreement with the values derived from electronic structure calculations. Around 100 K a structural distortion, possibly driven by the frustration, is evidenced. This distortion induces significant modifications in the NMR and EPR spectra which can be accounted for by valence fluctuations. The analysis of the spectra suggests that the size of the domains where the lattice is distorted progressively grows as the temperature approaches the transition to the magnetic ground state at Tc=42 K

Electronic Structure Calculations with LDA+DMFT

The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the method are (i) building material-specific Hubbard-like many-body models and (ii) solving them in the dynamical mean-field approximation. Step (i) requires the construction of a localized one-electron basis, typically a set of Wannier functions. It also involves a number of approximations, such as the choice of the degrees of freedom for which many-body effects are explicitly taken into account, the scheme to account for screening effects, or the form of the double-counting correction. Step (ii) requires the dynamical mean-field solution of multi-orbital generalized Hubbard models. Here central is the quantum-impurity solver, which is also the computationally most demanding part of the full LDA+DMFT approach. In this chapter I will introduce the core aspects of the LDA+DMFT method and present a prototypical application.Comment: 21 pages, 7 figures. Chapter of "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View", eds. V. Bach and L. Delle Site, Springer 201

Nod2 Deficiency in mice is Associated with Microbiota Variation Favouring the Expansion of mucosal CD4+ LAP+ Regulatory Cells

Nucleotide-binding Oligomerization Domain-2 (NOD2) mutations are associated with an increased risk to develop Crohn's Disease. In previous studies, we have shown that Nod2-/- mice manifest increased proportion of Lamina Propria (LP) CD4+ LAP+ Foxp3- regulatory cells, when compared with Nod2+/+ mice, while CD4+ Foxp3 + regulatory cells were not affected. Here, we investigated the Nod2 gut microbiota, by 16S rRNA pyrosequencing, at steady state and after TNBS-colitis induction in mice reared separately or in cohousing, correlating the microbial profiles with LP regulatory T cells proportion and tissue cytokines content. We found that enrichment of Rikenella and Alistipes (Rikenellaceae) in Nod2-/- mice at 8 weeks of age reared separately was associated with increased proportion of CD4+ LAP+ Foxp3- cells and less severe TNBS-colitis. In co-housed mice the acquisition of Rickenellaceae by Nod2+/+ mice was associated with increased CD4+ LAP+ Foxp3- proportion and less severe colitis. Severe colitis was associated with enrichment of gram-negative pathobionts (Escherichia and Enterococcus), while less severe colitis with protective bacteria (Barnesiella, Odoribacter and Clostridium IV). Environmental factors acting on genetic background with different outcomes according to their impact on microbiota, predispose in different ways to inflammation. These results open a new scenario for therapeutic attempt to re-establish eubiosis in Inflammatory Bowel Disease patients with NOD2 polymorphisms

Looking at the Body: Automatic Analysis of Body Gestures and Self-Adaptors in Psychological Distress

Psychological distress is a significant and growing issue in society. Automatic detection, assessment, and analysis of such distress is an active area of research. Compared to modalities such as face, head, and vocal, research investigating the use of the body modality for these tasks is relatively sparse. This is, in part, due to the limited available datasets and difficulty in automatically extracting useful body features. Recent advances in pose estimation and deep learning have enabled new approaches to this modality and domain. To enable this research, we have collected and analyzed a new dataset containing full body videos for short interviews and self-reported distress labels. We propose a novel method to automatically detect self-adaptors and fidgeting, a subset of self-adaptors that has been shown to be correlated with psychological distress. We perform analysis on statistical body gestures and fidgeting features to explore how distress levels affect participants' behaviors. We then propose a multi-modal approach that combines different feature representations using Multi-modal Deep Denoising Auto-Encoders and Improved Fisher Vector Encoding. We demonstrate that our proposed model, combining audio-visual features with automatically detected fidgeting behavioral cues, can successfully predict distress levels in a dataset labeled with self-reported anxiety and depression levels

Materials Design using Correlated Oxides: Optical Properties of Vanadium Dioxide

Materials with strong electronic Coulomb interactions play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting case. The optical switching associated with the metal-insulator transition of vanadium dioxide (VO2), for example, has been proposed for use in "intelligent" windows, which selectively filter radiative heat in hot weather conditions. In this work, we develop the theoretical tools for describing such a behavior. Using a novel scheme for the calculation of the optical conductivity of correlated materials, we obtain quantitative agreement with experiments for both phases of VO2. On the example of an optimized energy-saving window setup, we further demonstrate that theoretical materials design has now come into reach, even for the particularly challenging class of correlated electron systems.Comment: 4+x pages, 2 figure

TiOCl, an orbital-ordered system?

We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to clarify the concept of orbital ordering in this material. An analysis of the electronic structure of slightly distorted structures according to the phononic modes allowed in this material suggests that this system is subject to large orbital fluctuations driven by the electron-phonon coupling. Based on these results, we propose a microscopic explanation of the behavior of TiOCl near the phase transition to a spin-gapped system.Comment: Some figures are compressed, for higher quality please contact the author

Impact of aging on the sintering behavior of bioactive-glass powder

Bioactive glasses (BGs) have been successfully used for several years as bone graft substitutes to fill defects and augment bone structures in orthopedic and dental procedures. Despite recent advances in the fabrication of reliable 3D scaffolds based on BG, the reproducibility of fabrication has only been marginally addressed and remains a challenge for their application. Recent studies have shown that BGs can react with moisture and atmospheric CO2 to form carbonates, affecting the properties and structure of the final product. In this study, factors that can affect the sintering behavior of BG powders were identified and investigated. A statistical analysis was then performed to optimize the BG sintering process, which revealed the possibility of obtaining BG scaffolds with reproducible density by acting on controllable factors such as aging and drying. In practice, this can be achieved by controlling the atmosphere during processing, handling, and storage of the material