On the combination of thermal diffuse scattering, inelastic x-ray scattering and ab initio lattice dynamics calculations
type: Dataset
description: The classical methods in the study of lattice dynamics, such as inelastic neutron and x-ray scattering, are and will remain flux-limited, consequently the measurements are time consuming. To maximise the yield of these techniques, measurement strategies need to be established prior to the experiment. These strategies can be elaborated and optimised by lattice dynamics calculations and thermal diffuse scattering. Measuring thermal diffuse scattering is a simple experiment where extended regions of reciprocal space can be rapidly explored in detail and characteristic features of the lattice dynamics identified. Slower spectroscopy measurements can then be applied on the selected regions of interest to gain access to the energy and intensity of individual vibrations. Moreover, in some cases the input of thermal diffuse scattering may become so constraining for the (quasi)harmonic lattice dynamic calculation, that inelastic scattering experiment will not be a necessary ingredient for the recovery of a self-consistent picture of the dynamics. In the frame of this work, the combination of thermal diffuse scattering, inelastic x-ray scattering and lattice dynamics calculations from first principles ab initio is applied to study the lattice dynamics of single crystals. Both diffuse scattering intensities and inelastic spectra determined by experiment are compared to the ones calculated ab initio. The combination of these three techniques gives access to the full lattice dynamics in the harmonic description and permits valuable new insights into the vibrational properties. The reader will be introduced to the key formalism of lattice dynamics, inelastic and thermal diffuse scattering. Methods for the calculation of vibrational properties from first principles are discussed, followed by a guideline for well converged calculations. The experimental techniques used in this work are presented and new possibilities for combined studies examined. The methodology is illustrated for…
landing page: https://theses.hal.science/tel-00961602
identifier: NNT: 2013GRENY029
keyword: ab-initio-lattice-dynamics-calculations
keyword: calculs-ab-initio
keyword: diffusion-diffuse-thermique-des-rayons-x
keyword: diffusion-inelastique-des-rayons-x
keyword: dynamique-de-reseau
keyword: inelastic-x-ray-scattering
keyword: infoeu-reposemanticsdoctoralthesis
keyword: lattice-dynamics
keyword: physcondcm-genphysics-physicscondensed-matter-cond-matother-cond-matother
keyword: thermal-diffuse-x-ray-scattering
keyword: theses
issued: 2026-05-05T23:32:00.613723
modified: 2026-05-05T23:32:00.613729
language: fr
contact point: Organization
  fn: CCSD

test_moissonnage_selune
type: Agent

On the combination of thermal diffuse scattering, inelastic x-ray scattering and ab initio lattice dynamics calculations
type: Distribution
format: HTML
access URL: https://theses.hal.science/tel-00961602
issued: 2026-05-05T23:32:00.646300
modified: 2026-05-05T23:32:00.581746