Origin of band gaps in 3d perovskite oxides.

ABSTRACT: With their broad range of properties, ABO₃ transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation an

SUBMITTER: Varignon J 

PROVIDER: S-EPMC6458163 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature