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Manipulating oxygen vacancies in strongly correlated rare-earth nickelateperovskites (RNiO$_3$) enables the tuning of their elusive metal-insulatortransition (MIT), providing a better handle for control over their electronicproperties. In this paper, we investigate the effect of various oxygen vacancyconfigurations on the MIT of LaNiO$_3$ by studying their spectral functions andthe corresponding diffusion energy path using dynamical mean field theory(DMFT) and density functional theory plus U (DFT+U). To consider all possibleconfigurations for a fixed vacancy concentration, we use a symmetry-adaptedconfigurational ensemble method. Within this method, we can reduce theconfigurational space which needs to be considered, thus lowering thecomputational cost. We demonstrate that controlling the oxygen vacancy positioncan tune the occurrence of MIT. We also show that the nudged elastic band (NEB)energy barrier heights and energy profile obtained using DMFT are lower anddifferent than those obtained using DFT+U due to dynamical quantum fluctuationsamong non-degenerate correlated orbitals not properly treated in DFT+U.

Stability and diffusion of oxygen vacancies in LaNiO$_3$: a DMFT study