Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups

Abstract

Why 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 Group 1 and 11 elements.