title: Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory.
abstract: This study demonstrates and tests the refinement of a lattice-dynamical model derived from periodic ab initio calculations at the Γ point against elastic diffraction data (X-ray or neutron). Refinement of only a handful of parameters is sufficient to obtain a similar agreement with the data as the conventional crystallographic model using anisotropic displacement parameters. By refinement against X-ray data, H displacement parameters are obtained which compare favourably with those from neutron diffraction experiments. The approach opens the door for evaluating thermodynamic properties, and for refinement against multi-temperature data, against inelastic diffraction data, spectroscopic information and thermal diffuse scattering data.
authors.affiliation: Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen, 2100, Denmark.
authors.forename: Anna A
authors.initials: AA
authors.lastname: Hoser
authors.affiliation: Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen, 2100, Denmark.
authors.forename: Anders Ø
authors.initials: AØ
authors.lastname: Madsen
keywords: Debye–Waller factors; ab initio calculations; lattice dynamics; refinement; thermal motion