Richard, Adrien; Corà, Furio; (2023) Influence of Dispersion Interactions on the Polymorphic Stability of Crystalline Oxides. Journal of Physical Chemistry C , 127 (22) pp. 10766-10776. 10.1021/acs.jpcc.3c01013.

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Abstract

The accurate determination of relative phase stabilities using DFT methods is a significant challenge when some of these can vary by only a few kJ/mol. Here, we demonstrate that for a selection of oxides (TiO2, MnO2, and ZnO) the inclusion of dispersion interactions, accomplished using the DFT-D3 correction scheme, allows for the correct ordering and an improved calculation of the energy differences between polymorphic phases. The energetic correction provided is of the same order of magnitude as the energy difference between phases. D3-corrected hybrid functionals systematically yield results closest to experiment. We propose that the inclusion of dispersion interactions makes a significant contribution to the relative energetics of polymorphic phases, especially those with different densities, and should therefore be included for calculations of relative energies using DFT methods.

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