A SCAN perspective on the puzzle of the α ↔γ phase transition of Ce*

The recently developed SCAN meta-GGA and its van der Waals (vdW)- corrected form SCAN+rVV10 have shown remarkably good performance for different physical and chemical properties [1,2,3]. The interplay between self-interaction and vdW corrections can be crucial for transition metal oxides [4]. We recently studied other challenging problems, including the isostructural phase transition (α↔γ) of Ce. Both the α and γ phases have fcc structure, but with significant volume difference due to spatially localized 4f electrons in the γ phase. LDA and PBE capture only the alpha phase, while SCAN shows an energy minimum for α and a shoulder for γ phase. The magnetic moment for γ -Ce using SCAN is in good agreement with that of the PBE0 hybrid functional.
1. J. Sun et al. Nat. Chem. 8 (2016).
2. H. Peng et al. Phys. Rev. X 6 (2016).
3. A. Patra et al. PNAS (2017).
4. H. Peng et al. Phys. Rev. B 96, 100101(R) (2017).