Quantum pressure focusing in solids: a reconstruction from experimental electron density

Acta Crystallographica Section B-Structural Science 75, 201 - 209 (2019)

Quantum pressure focusing in solids: a reconstruction from experimental electron density

V. G. Tsirelson, A. I. Stash, I. V. Tokatly

Here an approach is presented for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, the spatial inner-crystal map of the quantum pressure is obtained. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to quantum effects. IQPF contains all quantum electron-shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms.

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Doi
http://dx.doi.org/10.1107/S2052520619001471
arxiv
http://arxiv.org/abs/arXiv:1812.06321

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