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Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the context of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcb214c4d127f27449e01a6b2ceb75dc
http://arxiv.org/abs/2009.05419
http://arxiv.org/abs/2009.05419
