Influence of lithium doping on oxygen vacancy formation in YCrO3 Perovskite

Abstract

The effect of lithium doping on oxygen vacancy formation in YCrO₃ is investigated using ab initio computational methods. Changes in the charge distribution, and in the atomic and electronic structures of YCrO₃, are analyzed in detail. It is found that lithium doping significantly reduces the oxygen vacancy formation energy. This reduction is associated with a redistribution of electron density, mirroring the electron compensation process observed in positively charged supercells of undoped YCrO₃, and resulting in vacancy stabilization via the energetically favored Cr³⁺ state. These findings are important for a fundamental understanding of oxygen defect formation and the influence of dopant ions. The results can also guide the rational design of new yttrium orthochromite–based materials for applications in ionic conductivity, as well as photo- and electrocatalysis.