Robles-Navarro AJerabek PSchwerdtfeger P2024-09-182024-09-182023-10-25Robles-Navarro A, Jerabek P, Schwerdtfeger P. (2024). Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.. Angew Chem Int Ed Engl. 63. 1. (pp. e202313679-).1433-7851https://mro.massey.ac.nz/handle/10179/71484Why the Group 1 elements crystallize in the body-centered cubic (bcc) structure, and the iso-electronic Group 11 elements in the face-centered cubic (fcc) structure, remains a mystery. Here we show that a delicate interplay between many-body effects, vibrational contributions and dispersion interactions obtained from relativistic density functional theory offers an answer to this long-standing controversy. It also sheds light on the Periodic Table of Crystal Structures. A smooth diffusionless transition through cuboidal lattices gives a detailed insight into the bcc→fcc phase transition for the Groups 1 and 11 elements.(c) 2023 The Author/sCC BY-NC-ND 4.0https://creativecommons.org/licenses/by-nc-nd/4.0/deed.enCohesive energiesCuboidal phase transitionsDispersion correctionsGroups 1 and 11 elementsRelativistic effectsJournal article10.1002/anie.2023136791521-3773journal-articlee202313679-https://www.ncbi.nlm.nih.gov/pubmed/37877444e202313679