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Exotic physical properties of matter studied by simulation

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Over the past two decades experimental work has identified materials that shrink when heated, and get softer when compressed. These and other related properties appear, at least from an admittedly limited set of data, to be linked. Recently we have explored a number of these materials based largely on simulations of phonon spectra of various examples, coupled with models based on structure flexibility. We show how negative thermal expansion and pressure-induced softness arise together as an inevitable consequence of the flexibility of the structure. We also expose a new and possibly common mechanism for negative thermal expansion based on the role of acoustic modes. The role of phonon anharmonicity is also explored. I would claim that we are still on the route towards understanding these materials, but from a physics perspective we are making real progress.

This talk is part of the Electronic Structure Discussion Group series.

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