The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first principles (e.g. Density-Functional Theory), from different points of view: directly from atomic position fluctuations or, alternatively, from Janak's theorem generalized to the case where the Helmholtz free energy, including the vibrational entropy, is used. We prove their equivalence, based on the usual form of Janak's theorem and on the dynamical equation. We then also place the Allen-Heine-Cardona (AHC) theory of the renormalization in a first-principle context. The AHC theory relies on the rigid-ion approximation, and naturally leads to a self-energy (Fan) contribution and a Debye-Waller contribution. Such a splitting can also be done for the complete harmonic adiabatic expression, in which the rigid-ion approximation is not required. A numerical study within the Density-Functional Perturbation theory framework allows us to compare the AHC theory with frozen-phonon calculations, with or without the rigid-ion terms. For the two different numerical approaches without rigid-ion terms, the agreement is better than 7 $\mu$eV in the case of diamond, which represent an agreement to 5 significant digits. The magnitude of the non rigid-ion terms in this case is also presented, distinguishing specific phonon modes contributions to different electronic eigenenergies

A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced density matrix (1RDM). This approach, conceptually simple, is checked with respects to both position and momentum spaces simultaneously for insulators and a covalent crystal. Restricting the calculations to small clusters further enables a fair description of local correlation effects in ionic compounds, which improves both Compton profiles and structure factors vs. their experimentally determined counterparts.Comment: 19 pages, 9 figures, 3 tables. Currently submitted to PR

Effect of cattle activities on gap colonization in mountain pastures

Cattle influences gap dynamics in pastures in two ways: (1) by creating gaps and (2) by affecting the colonization process. This effect of cattle activity on gap revegetation can be subdivided in three main factors: herbage removal, trampling and dung and urine deposition. The objective of this study was to assess how these three effects moderate the plant succession following gap creation. In an exclosure, four controlled treatments simulating cattle activity (repeated mowing, trampling, manuring and untreated control) were applied on plots of 2 × 2 m. In the centre of each plot, one artificial gap of 60 × 60 cm was created. During three years, vegetation changes were monitored in spring and in autumn, with a square grid of 100 cells of 0.01 m2 centred on the gap. Our experiment confirmed that fine-scale gap creation may have a high impact on relative abundances of species in the community. The gap environment acts on species as a filter and this filtering was described in terms of regenerative attributes. Colonizers were species with small seeds, unspecialized seed dispersal, persistent seed bank and high vegetation spread. However, the role of dung deposition, herbage removal or trampling by cattle did not seem to be of primary importance in the revegetation process, but could moderate vegetation response. Therefore, the different cattle effects act as secondary filters that selectively favoured or disadvantaged different species from the gap-regenerating community. These complex interactions are probably keys to understand plant coexistence in perennial grassland

Impact d'un fractionnement soustractif sur la relation structure-fonction de la gomme de caroube

Le choix d'une température de fractionnement de la gomme de caroube va conditionner les caractéristiques des fractions obtenues et par conséquent les potentialité d'applications de ces dernières

Ecological determinants of fungal diversity on dead wood in European forests

International audienceThe fine-scale ecological determinants for wood-inhabiting aphyllophoroid basidiomycetes were investigated with statistical analyses of the occurrence of fruit bodies on woody debris collected in Switzerland and Ukraine. Three substrate descriptors were considered: diameter, degree of decomposition and host tree species. By means of Multiple Regression Trees, thresholds in the response of fungal communities to these local environmental descriptors were detected. Three classes for diameter, as well as for degree of decomposition were thus delimited. They revealed the importance of very small sizes, which were not reported in the literature so far: the relevant diameter class limits were about 0.72 cm and 1.35 cm. Within the host tree species, a clear distinction between coniferous and broadleaf species was found. The next splits followed rather climatic determinants of tree distribution than taxonomical entities such as families or genera. The fidelity of the 59 fungal species to diameter classes, decomposition classes and host tree species was measured by the Dufrêne-Legendre index and only significant responses after permutation tests were retained. This brought new insights on the ecology of many wood-inhabiting aphyllophoroid basidiomycetes. Redundancy Analysis was applied to investigate the response of fungal species to diameter and degree of decomposition of woody debris from the most common host tree species, Fagus sylvatica. This direct gradient analysis made it possible to reconstruct the succession of fungal species along the wood decomposition process

Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence.Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.PM thanks the Swiss National Science foundation (Project 160157) for financial support. CL and NC are grateful to Universite de Lorraine, Agence Nationale de la recherche and CNRS, for instrumental and financial support. JMG thanks CentraleSupélec, ANR and CNRS for financial support.Peer Reviewe

Teaching with emerging experience: to develop leadership and innovation skills

This paper is based on a hands-on session proposed at ALE 2009 Conference (Active Learning for Engineering Education). It presents a teaching practice used at Ecole Centrale Paris (ECP) to foster engineering students’ leadership and innovation skills and to help them going through major paradigm shifts. Considering a class as a human complex system, teachers work in a posture of facilitators or coaches who orchestrate a learning process. Instead of transmitting knowledge as traditional professors, they focus on the relationships in the classroom and the experience emerging from them.Peer Reviewe