Session 6

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Session 6

Quantum Crystallography in Materials Science

Selected quantum crystallographic tools will be examined for their ability to elucidate structure–property correlations in a range of functional materials. Building on recent literature and case studies from ongoing research, particular focus will be placed on how charge density analyses have shed light on magnetic, optical, electronic and other properties.

Electron-density analysis of halide · · · halide through-space magnetic exchange

We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX₂(3,5-lutidine)4 (X = Cl, Br and I). In this material, magnetic exchange interactions occur via Ni²⁺–halide … halide–Ni²⁺ pathways, forming one-dimensional chains.

Valence Electron Topology of compressed. Sodium -- a case study

One distinctive feature of compressed alkali and alkaline earth elementsis the presence of non-nuclear maxima (NNMs)—regions of localized electron density in the interstitial spaces of the structure, often associated with electride behaviour.