Hydrogen-Induced Metal-Insulator Transition Accompanied by Inter-Layer Charge Ordering in SmNiO$_3$

Abstract

The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be responsible for the metal-insulator transition, we found that 50% of hydrogen doping results in an outstandingly stable atomic structure showing the insulating property. The stable crystal structure shows the peculiar layered pattern of charge disproportionation of Ni$^{2+}$ and Ni$^{3+}$ valences together with the strong Jahn-Teller distortion that causes the eg orbital state splitting and opens the band gap.