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We investigate the effect of epitaxial strain on the Mott metal-insulatortransition (MIT) in perovskite systems with d^1 and d^2 electron configurationof the transition metal (TM) cation. We first discuss the general trendsexpected from the changes in the crystal-field splitting and in the hoppingparameters that are induced by epitaxial strain. We argue that thestrain-induced crystal-field splitting generally favors the Mott-insulatingstate, whereas the strain-induced changes in the hopping parameters favor themetallic state under compressive strain and the insulating state under tensilestrain. Thus, the two effects can effectively cancel each other undercompressive strain, while they usually cooperate under tensile strain, in thiscase favoring the insulating state. We then validate these generalconsiderations by performing electronic structure calculations for several d^1and d^2 perovskites, using a combination of density functional theory (DFT) anddynamical mean-field theory (DMFT). We isolate the individual effects ofstrain-induced changes in either hopping or crystal-field by performing DMFTcalculations where we fix one type of parameter to the corresponding unstrainedDFT values. These calculations confirm our general considerations for SrVO_3(d^1) and LaVO_3 (d^2), whereas the case of LaTiO_3 (d^1) is distinctlydifferent, due to the strong effect of the octahedral tilt distortion in theunderlying perovskite crystal structure. Our results demonstrate thepossibility to tune the electronic properties of correlated TM oxides by usingepitaxial strain, which allows to control the strength of electroniccorrelations and the vicinity to the Mott MIT.

Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study