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.
Type: | Article |
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Title: | Influence of Dispersion Interactions on the Polymorphic Stability of Crystalline Oxides |
Location: | United States |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1021/acs.jpcc.3c01013 |
Publisher version: | https://doi.org/10.1021/acs.jpcc.3c01013 |
Language: | English |
Additional information: | This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/10172938 |
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