SearcharxivSearch

arXiv subjects

Christian Brouder

Publications and source records attributed to Christian Brouder.

At least 19 recordsLinked to original sources

Representations of the symmetry groups of infinite crystals

We investigate the representations of the symmetry groups of infinite crystals. Crystal symmetries are usually described as the finite symmetry group of a finite crystal with periodic boundary conditions, for which the Brillouin zone is a finite set of points. However, to deal with the continuous crystal momentum $\mathbf{k}$ required to discuss the continuity, singularity or analyticity of band energies $\epsilon_n(\mathbf{k})$ and Bloch states $\psi_{\mathbf{k}}$, we need to consider infinite crystals. The symmetry groups of infinite crystals belong to the category of infinite non-compact groups, for which many standard tools of group theory break down. For example, character theory is no longer available for these groups and we use harmonic analysis to build the group algebra, the regular representation, the induction of irreducible representations of the crystallographic group from projective representations of the point groups and the decomposition of a representation into its irreducible parts. We deal with magnetic and non-magnetic groups in arbitrary dimensions. In the last part of the paper, we discuss Mackey's restriction of an induced representation to a subgroup, the tensor product of induced representations and the symmetric and antisymmetric squares of induced representations.

cond-mat.mtrl-sci

Angular dependence and powder average of resonant inelastic X-ray scattering

Resonant Inelastic X-ray scattering (RIXS) is a synchrotron-based spectroscopy that has seen growing interest across a range of scientific disciplines beyond fundamental physics. The interpretation of experimental RIXS data requires theoretical calculations based on the Kramers-Heisenberg formula. However, due to the dependence of RIXS on both the incident and scattered photon properties, a tractable treatment of the angular dependence in this formula has been lacking. In this work, within the electric dipole approximation, we determine the number of fundamental spectra contributing to the RIXS cross-section for all crystallographic point groups. We then derive a general expression for the RIXS cross-section of isotropic samples such as un-textured powders, homogeneous glasses or liquids, explicitly accounting for the polarization and propagation directions of both the incident and scattered photons. Simplified forms of the RIXS expressions are subsequently obtained for most common point groups. Finally, we demonstrate the applicability of our formalism through a case study of uranium 3d4f RIXS.

cond-mat.mtrl-sci

General expressions for Stevens and Racah operator equivalents

Several definitions of the crystal field have been used over time and their variety has lead to many misunderstandings, in both theoretical and experimental literature. Two categories of definitions can be mentioned, the first being the operators equivalents introduced by Stevens in 1952 and the second being the crystal-field operators, introduced by different authors from 1962 and expanded on the Racah spherical tensors. This paper aims at providing some clarification in this field. We first make a review of several expressions introduced in various references to compute crystal-field operators and we describe connections between them. Then, we introduce an explicit way to compute crystal-field operators, in terms of angular momentum quantum numbers $j$ and $m$ as well as in terms of $J^2$ and $J_z$ operators. We eventually give some connections between the Stevens operators equivalents and the crystal-field operators, and make usage of the coefficients of fractional parentage for the expression of the crystal-field operators for the many-body states. Various computational codes, using different crystal-field conventions, are also reviewed.

physics.chem-ph

Parametrization of the Coulomb interaction matrix with point-group symmetry

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure of strongly correlated materials. In this paper, Coulomb integrals are analyzed by considering both the point group symmetry of the site occupied by the atom in the crystal or molecule and the permutation symmetries of the orbitals in the integrals. In particular, the case where one-electron orbitals form the basis of a general (i.e. a real, complex or pseudo-complex) irreducible representation is considered. Explicit formulas are provided to calculate all integrals of the interaction tensor in terms of a minimum set of independent ones. The effect of a symmetry breaking is also investigated by describing Coulomb integrals of a group in terms of those of one of its subgroups. We develope the specific example of O(3) as the larger group which can therefore be used to quantify the deviation of a specific system from the spherical symmetry. Possible applications of the presented framework include the calculation of solid-state and molecular spectroscopies via multiplet techniques, dynamical mean-field theory or the GW approximation.

cond-mat.str-el

Fermi resonance in the Raman spectrum of graphene

We report the observation of an intense anomalous peak at 1608 cm$^{-1}$ in the Raman spectrum of graphene associated to the presence of chromium nanoparticles in contact with graphene. Bombardment with an electron beam demonstrates that this peak is distinct from the well studied D$'$ peak appearing as defects are created in graphene; the new peak is found non dispersive. We argue that the bonding of chromium atoms with carbon atoms softens the out-of-plane optical (ZO) phonon mode, in such a way that the frequency of its overtone decreases to $2ω_{\rm ZO}\simω_{\rm G}$, where $ω_{\rm G}$=1585~cm$^{-1}$ is the frequency of the Raman-active E$_{\rm 2g}$ mode. Thus, the observed new peak is attributed to the 2ZO mode which becomes Raman-active following a mechanism known as Fermi resonance. First-principles calculations on vibrational and anharmonic properties of the graphene/Cr interface support this scenario.

cond-mat.mes-hall

Noncommutative geometry, the Lorentzian Standard Model and its B-L extension

We explore the 1-loop renormalization group flow of two models coming from a generalization of the Connes-Lott version of Noncommutative Geometry in Lorentzian signature: the Noncommutative Standard Model and its B-L extension. Both make predictions on coupling constants at high energy, but only the latter is found to be compatible with the top quark and Higgs boson masses at the electroweak scale. We took into account corrections introduced by threshold effects and the relative positions of the Dirac and Majorana neutrino mass matrices and found them to be important. Some effects of 2-loop corrections are briefly discussed. The model is consistent with experiments only for a very small part of its parameter space and is thus predictive. The masses of the $Z'$ and B-L breaking scalar are found to be of the order $10^{14}$ GeV.

hep-ph

Properties of field functionals and characterization of local functionals

Functionals (i.e. functions of functions) are widely used in quantum field theory and solid-state physics. In this paper, functionals are given a rigorous mathematical framework and their main properties are described. The choice of the proper space of test functions (smooth functions) and of the relevant concept of differential (Bastiani differential) are discussed. The relation between the multiple derivatives of a functional and the corresponding distributions is described in detail. It is proved that, in a neighborhood of every test function, the support of a smooth functional is uniformly compactly supported and the order of the corresponding distribution is uniformly bounded. Relying on a recent work by Yoann Dabrowski, several spaces of functionals are furnished with a complete and nuclear topology. In view of physical applications, it is shown that most formal manipulations can be given a rigorous meaning. A new concept of local functionals is proposed and two characterizations of them are given: the first one uses the additivity (or Hammerstein) property, the second one is a variant of Peetre's theorem. Finally, the first step of a cohomological approach to quantum field theory is carried out by proving a global Poincaré lemma and defining multi-vector fields and graded functionals within our framework.

math-ph

Space and time dimensions of algebras with applications to Lorentzian noncommutative geometry and quantum electrodynamics

An analogy with real Clifford algebras on even-dimensional vector spaces suggests to assign a couple of space and time dimensions modulo 8 to any algebra (represented over a complex Hilbert space) containing two self-adjoint involutions and an anti-unitary operator with specific commutation relations. It is shown that this assignment is compatible with the tensor product: the space and time dimensions of the tensor product are the sums of the space and time dimensions of its factors. This could provide an interpretation of the presence of such algebras in PT-symmetric Hamiltonians or the description of topological matter. This construction is used to build an indefinite (i.e. pseudo-Riemannian) version of the spectral triples of noncommutative geometry, defined over Krein spaces instead of Hilbert spaces. Within this framework, we can express the Lagrangian (both bosonic and fermionic) of a Lorentzian almost-commutative spectral triple. We exhibit a space of physical states that solves the fermion-doubling problem. The example of quantum electrodynamics is described.

hep-th

Gauge invariance and relativistic effects in photon absorption and scattering by matter

There is an incompatibility between gauge invariance and the semi-classical time-dependent perturbation theory commonly used to calculate light absorption and scattering cross-sections. There is an additional incompatibility between perturbationtheory and the description of the electron dynamics by a semi-relativistic Hamiltonian.In this paper, the gauge-dependence problem of exact perturbation theory is described, the proposed solutions are reviewed and it is concluded that none of them seems fully satisfactory. The problem is finally solved by using the fully relativistic absorption and scattering cross-sections given by quantum electrodynamics. Then, a new many-body Foldy-Wouthuysen transformation is presented to obtain correct semi-relativistic transition operators.This transformation considerably simplifies the calculation of relativistic corrections. In the process, a new light-matter interaction term emerges, called the spin-position interaction, that contributes significantly to the magnetic x-ray circular dichroism of transition metals.We compare our result with the ones obtained by using several semi-relativistic time-dependent Hamiltonians. In the case of absorption, the final formula agrees with the result obtained from one of them. However, the correct scattering cross-section is not given by any of the semi-relativistic Hamiltonians.

cond-mat.str-el

Continuity of the fundamental operations on distributions having a specified wave front set (with a counter example by Semyon Alesker)

The pull-back, push-forward and multiplication of smooth functions can be extended to distributions if their wave front set satisfies some conditions. Thus, it is natural to investigate the topological properties of these operations between spaces D\_$Γ$ of distributions having a wave front set included in a given closed cone $Γ$ of the cotangent space. As discovered by S. Alesker, the pull-back is not continuous for the usual topology on D\_$Γ$ , and the tensor product is not separately continuous. In this paper, a new topology is defined for which the pull-back and push-forward are continuous, the tensor and convolution products and the multiplication of distributions are hypocontinuous.

math.FA

Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies

In material sciences, spectroscopic approaches combining ab initio calculations with experiments are commonly used to accurately analyze the experimental spectral data. Most state-of-the-art first-principle calculations are usually performed assuming an equilibrium static lattice. Yet, nuclear motion affects spectra even when reduced to the zero-point motion at 0 K. We propose a framework based on Density-Functional Theory that includes quantum thermal fluctuations in theoretical X- ray Absorption Near-Edge Structure (XANES) and solid-state Nuclear Magnetic Resonance (NMR) spectroscopies and allows to well describe temperature effects observed experimentally. Within the Born-Oppenheimer and quasi-harmonic approximations, we incorporate the nuclear motion by generating several non-equilibrium configurations from the dynamical matrix. The averaged calculated XANES and NMR spectral data have been compared to experiments in MgO, proof-of-principle compound. The good agreement obtained between experiments and calculations validates the developed approach, which suggests that calculating the XANES spectra at finite temperature by averaging individual non-equilibrium configurations is a suitable approximation. This study high- lights the relevance of phonon renormalization and the relative contributions of thermal expansion and nuclear dynamics on NMR and XANES spectra on a wide range of temperatures.

cond-mat.mtrl-sci

The Standard Model as an extension of the noncommutative algebra of forms

The Standard Model of particle physics can be deduced from a small number of axioms within Connes' noncommutative geometry (NCG). Boyle and Farnsworth [New J. Phys. 16 (2014) 123027] proposed to interpret Connes' approach as an algebra extension in the sense of Eilenberg. By doing so, they could deduce three axioms of the NCG Standard Model (i.e. order zero, order one and massless photon) from the single requirement that the extended algebra be associative. However, their approach was only applied to the finite algebra and fails the full model. By taking into account the differential graded structure of the algebra of noncommutative differential forms, we obtain a formulation where the same three axioms are deduced from the associativity of the extended differential graded algebra, but which is now also compatible with the full Standard Model. Finally, we present a Lorentzian version of the noncommutative geometry of the Standard Model and we show that the three axioms still hold if the four-dimensional manifold has a Lorentzian metric.

hep-th

Biophotons, coherence and photocount statistics: a critical review

Biological samples continuously emit ultra-weak photon emission (UPE, or "biophotons") which stems from electronic excited states generated chemically during oxidative metabolism and stress. Thus, UPE can potentially serve as a method for non-invasive diagnostics of oxidative processes or, if discovered, also of other processes capable of electron excitation. While the fundamental generating mechanisms of UPE are fairly elucidated together with their approximate ranges of intensities and spectra, statistical properties of UPE is still a highly challenging topic. Here we review claims about nontrivial statistical properties of UPE, such as coherence and squeezed states of light. After introduction to the necessary theory, we categorize the experimental works of all authors to those with solid, conventional interpretation and those with unconventional and even speculative interpretation. The conclusion of our review is twofold; while the phenomenon of UPE from biological systems can be considered experimentally well established, no reliable evidence for the coherence or nonclassicality of UPE was actually achieved up to now. Furthermore, we propose perspective avenues in the research of statistical properties of biological UPE.

physics.bio-ph

Noncommutative version of Borcherds' approach to quantum field theory

Richard Borcherds proposed an elegant geometric version of renormalized perturbative quantum field theory in curved spacetimes, where Lagrangians are sections of a Hopf algebra bundle over a smooth manifold. However, this framework looses its geometric meaning when Borcherds introduces a (graded) commutative normal product. We present a fully geometric version of Borcherds' quantization where the (external) tensor product plays the role of the normal product. We construct a noncommutative many-body Hopf algebra and a module over it which contains all the terms of the perturbative expansion and we quantize it to recover the expectation values of standard quantum field theory when the Hopf algebra fiber is (graded) cocommutative. This construction enables to the second quantize any theory described by a cocommutative Hopf algebra bundle.

math-ph

Several graph sequences as solutions of a double recurrence

We describe the combinatorics that arise in summing a double recursion formula for the enumeration of connected Feynman graphs in quantum field theory. In one index the problem is more tractable and yields concise formulas which are combinatorially interesting on their own. In the other index, one of these sums is Sloane's sequence A001865.

math.CO

Angular dependence of resonant inelastic x-ray scattering: a spherical tensor expansion

A spherical tensor expansion is carried out to express the resonant inelastic scattering cross-section as a sum of products of fundamental spectra with tensors involving wavevectors and polarization vectors of incident and scattered photons. The expression presented in this paper differs from that of the influential article by Carra et al. (Phys. Rev. Lett. 74, 3700, 1995) because it does not omit interference terms between electric dipole and quadrupole contributions when coupling each photon to itself. Some specific cases of the spherical tensor expansion are discussed. For example the case of isotropic samples is considered and the cross-section is expressed as a combination of only three fundamental spectra for the situation where electric dipole or electric quadrupole transitions in the absorption process are followed by electric dipole transitions in the emission. This situation includes the case of untextured powder samples, which corresponds to the most frequent situation met experimentally. Finally, it is predicted that some circular dichroism may be observed on isotropic samples provided that the circular polarization of the scattered beam can be detected.

cond-mat.str-el

Functional properties of Hörmander's space of distributions having a specified wavefront set

The space $D'_Γ$ of distributions having their wavefront sets in a closed cone $Γ$ has become important in physics because of its role in the formulation of quantum field theory in curved space time. In this paper, the topological and bornological properties of $D'_Γ$ and its dual $E'_Λ$ are investigated. It is found that $D'_Γ$ is a nuclear, semi-reflexive and semi-Montel complete normal space of distributions. Its strong dual $E'_Λ$ is a nuclear, barrelled and bornological normal space of distributions which, however, is not even sequentially complete. Concrete rules are given to determine whether a distribution belongs to $D'_Γ$, whether a sequence converges in $D'_Γ$ and whether a set of distributions is bounded in $D'_Γ$.

math-ph

A smooth introduction to the wavefront set

The wavefront set provides a precise description of the singularities of a distribution. Because of its ability to control the product of distributions, the wavefront set was a key element of recent progress in renormalized quantum field theory in curved spacetime, quantum gravity, the discussion of time machines or quantum energy inequalitites. However, the wavefront set is a somewhat subtle concept whose standard definition is not easy to grasp. This paper is a step by step introduction to the wavefront set, with examples and motivation. Many different definitions and new interpretations of the wavefront set are presented. Some of them involve a Radon transform.

math-ph