Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory

G. Dalpian (1) , Q. Liu (1) , J. Varignon (2) , Manuel Bibes (2) , Alex Zunger (1)

1 Renewable and Sustainable Energy Institute
2 Laboratoire Albert Fert (ex-UMPhy Unité mixte de physique CNRS/Thales)

Domaines: Matière Condensée [cond-mat]

G. Dalpian, Q. Liu, J. Varignon, Manuel Bibes, Alex Zunger. Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 98 (7), ⟨10.1103/PhysRevB.98.075135⟩. ⟨hal-02331404⟩