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most citedImplementation strategies in phonopy and phono3py

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cond-mat.mtrl-sci2018★ 121 cited

First-principles study of phonon anharmonicity and negative thermal expansion in ScF3

Yusuke Oba, Terumasa Tadano, Ryosuke Akashi +1

The microscopic origin of the large negative thermal expansion of cubic scandium trifluorides (ScF3) is investigated by performing a set of anharmonic free-energy calculations base…