Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La_2-xSr_xCuO_4-δ.

ABSTRACT: In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity. Cation substitutions and external strain have been utilized to control the concentration and diffusion of oxygen vacancies, but the mechanisms behind the controls are not fully understood. Using first-principles calculations, we find how Sr doping and external strain greatly enhances the diffusivity of oxygen vacancies in La_2-xSr_xCuO_4-δ (LSCO) in the atomic level. In hole-doped case (2x > δ), the formation energy of an apical vacancy in the LaO layer is larger than its equatorial counterpart by 0.2 eV that the bottleneck of diffusion process is for oxygen vacancies to escape equatorial sites. Such

SUBMITTER: Park S 

PROVIDER: S-EPMC9352678 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature