Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Hedging Entry and Exit Decisions: Activating and Deactivating Barrier Options

Investment projects and businesses can be entered or exited at a cost, and the theory of real option teaches us how to find optimal activity levels that should trigger entry or exit. However, in practice, different managers or owners operate under different constraints and might apply different thresholds to the same business. We are interested in the hedging of the risk related to the cost of sub-optimal entry or exit. We introduce a new class of derivative products that can hedge this risk. The pricing of these derivatives involves the joint law of a Brownian excursion and its supremum, which is calculated thanks to Bessel processes-related distribution laws.     

Méthode d'éléments finis avec hybridisation frontière pour les problèmes de contact avec frottementFinite element method with Lagrange multipliers for contact problems with friction

In this Note, we propose a finite element method with Lagrange multipliers in order to approximate contact problems with friction. The discretized normal and tangential constraints at the candidate contact interface are expressed by using continuous piecewise linear Lagrange multipliers in the saddle-point formulation. An optimal error estimate is established and several numerical studies corresponding to this choice of the discretized normal and tangential constraints are achieved. To cite this article: L. Baillet, T. Sassi, C. R. Acad. Sci. Paris, Ser. I 334 (2002) 917–922.     

Localization effects and measure source terms in numerical schemes for balance laws

This paper investigates the behavior of numerical schemes for nonlinear conservation laws with source terms. We concentrate on two significant examples: relaxation approximations and genuinely nonhomogeneous scalar laws. The main tool in our analysis is the extensive use of weak limits and nonconservative products which allow us to describe accurately the operations achieved in practice when using Riemann-based numerical schemes. Some illustrative and relevant computational results are provided.

     

Up to isometries,a deformation is a continuous function of its metric tensorAux isométries près,une déformation est une fonction continue de son tenseur métrique

If the Riemann–Christoffel tensor associated with a field of class $\text{C}{}^2$ of positive definite symmetric matrices of order three vanishes in a connected and simply connected open subset $\text{Ω?}\text{R}{}^3$, then this field is the metric tensor field associated with a deformation of class $\text{C}{}^3$ of the set $\text{Ω}$, uniquely determined up to isometries of $\text{R}{}^3$. We establish here that the mapping defined in this fashion is continuous, for ad hoc metrizable topologies. To cite this article: P.G. Ciarlet, F. Laurent, C. R. Acad. Sci. Paris, Ser. I 335 (2002) 489–493.     

Many-Polaron States in the Holstein–Hubbard Model

A variational approach is proposed to study some properties of the adiabatic Holstein–Hubbard model which describes an assembly of fermionic charges interacting with a static atomic lattice. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a many-polaron structure in a certain domain of model parameters. Our analytical work consists in expanding these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.     

Un principe d'invariance relatif à un processus généralisant le mouvement brownien N-dimensionnel

We prove that the generalized random walks associated to a root system R in $\text{R}{}^{\mathrm{N}}$ and a nonnegative multiplicity function k defined on R, converge in distribution (if suitably normalized) to a Markov process with càdlàg trajectories and infinitesimal generator a differential-difference operator on $\text{R}{}^{\mathrm{N}}$ which generalizes the usual Laplacian. To cite this article: L. Gallardo, L. Godefroy, C. R. Acad. Sci. Paris, Ser. I 338 (2004).     

Global expression analysis of CESA and CSL genes in Arabidopsis

We have used Affymetrix gene chips to measure the expression of 10 CESA and 29 CSL genes of Arabidopsis in different developmental stages or organs. These measurements reveal that many of the genes exhibit different levels of expression in the various organs. While several CESA genes are highly expressed in all the tissues examined, very few CSL genes approach such high levels of expression. This suggests that the CSL genes either encode enzymes for the synthesis of minor components of cell walls or are expressed only in specific cell types. The expression data also highlights the potential importance of the CESA genes for primary and secondary cell wall formation during different developmental stages and in the different organs examined.     

The Chaotic Mixmaster and the Suppression of Chaos in Scalar–Tensor Cosmologies

We show that there is a threshold in energy for the onset of chaos in cosmology for the Universe described as a dynamical system derived from the Einstein equations of General Relativity (GR). In the case of the mixmaster model (homogeneous and anisotropic cosmology with a Bianchi IX metric), the chaos occurs precisely at the prescribed necessary value H _vac=0 of the GR for the energy of the Universe while the system is found to be regular for H<0 and chaotic for H>0 with respect to its pure vacuum part. In the case of generalized scalar tensor theories within the Bianchi IX model, we show using the ADM formalism and a conformal transformation that the energy of the dynamical system as compared to vacuum lies below the zero energy threshold. The system is thus not exhibiting chaos and the conclusion still holds in the presence of ordinary matter as well. The suppression of chaos occurs in a similar way for stiff matter alone.     

Approche non paramétrique du filtrage de système non linéaire à temps discret et à paramètres inconnus

Particle filters are presently among the most powerful tools for filtering discrete time non linear systems. However the presence of unknown parameters in the system equations makes their use more complex and can even impair their convergence properties. This Note shows how an on-line consistent estimation of these parameters can be obtained simultaneously to that of the state variables to be filtered. This approach relies upon a kernel-based non parametric estimation of conditional probability densities from successive Monte Carlo generations of system particles. To cite this article: V. Rossi, J.-P. Vila, C. R. Acad. Sci. Paris, Ser. I 340 (2005).