Iso Structural Phase Transition in Cerium using the Exact Exchange-Like (EEL) meta-generalized gradient approximation

Semi-local density functionals have not been able to explain the iso-structural phase transition (α-to-γ) of cerium because of the presence of f-electrons in cerium which leads to self-interaction error [1]. The recently developed Exact Exchange-Like (EEL) meta-generalized gradient density functional approximation captures the ultra-nonlocal response to a static electric field, which might mitigate self-interaction error [2]. Therefore, we investigate the isostructural phase transition of the cerium using the EEL functional.

[1] M. Casadei, X. Ren, P. Rinke, A. Rubio, M. Scheffler, Phys. Rev. B 93, 075153 (2016)

[2] T. Aschebrock, T. Lebeda, M. Brütting, R. Richter, I. Schelter, S. Kümmel, J. Chem. Phys. 159, 23123 (2023)