Positional recurrence maps, a powerful tool to de-correlate static and dynamical disorder in distribution maps from molecular dynamics simulations: the case of Nd2NiO4+d. Issue 26 (10th December 2015)

• Record Type: Journal Article
• Authors: Piovano, A.; Perrichon, A.; Boehm, M.; Johnson, M. R.; Paulus, W.
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 26(2016)
• Page Start: 17398
• Page End: 17403
• Publication Date: 2015-12-10
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp06464c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : In order to investigate the on-site motion of the diffusive species in crystalline solids, we have implemented a code to perform a time-summation of displacements of specific atoms, involving symmetry and adapted projections. Abstract : In order to investigate the on-site motion of the diffusive species in crystalline solids, we have implemented a code to perform a time-summation of displacements of specific atoms, involving symmetry and adapted projections. The resulting 2D maps have been called 'positional recurrence maps' (PRM). Only displacements are considered, instead of positions, so static deformations are filtered out. In this paper we present the PRM method and show the type of information on the dynamics of selected atoms that can be obtained. We take, as an example, the Nd2 NiO4+ d system in which we were able to characterize in detail the effects of the dynamical delocalization of the apical oxygen.