Safari, Mandana; Vesselli, Erik; De Gironcoli, Stefano; Baroni, Stefano

DOI: https://doi.org/10.1103/PhysRevMaterials.6.115801 Physical Review Materials Open Access Volume 6, Issue 11 November 2022 Article number 115801 https://doi.org/10.1103/PhysRevMaterials.6.115801