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The existence of band gaps in Mott insulators such as perovskite oxides withpartially filled 3d shells has been traditionally explained in terms of strong,dynamic inter-electronic repulsion codified by the on-site repulsion energy Uin the Hubbard Hamiltonian. The success of the "DFT+U approach" where anempirical on-site potential term U is added to the exchange-and correlationDensity Functional Theory (DFT) raised questions on whether U in DFT+Urepresents interelectronic correlation in the same way as it does in theHubbard Hamiltonian, and if empiricism in selecting U can be avoided. Here weillustrate that ab-initio DFT without any U is able to predict gapping trendsand structural symmetry breaking (octahedra rotations, Jahn-Teller modes, bonddisproportionation) for all ABO3 3d perovskites from titanates to nickelates inboth spin-ordered and spin disordered paramagnetic phases. We describe theparamagnetic phases as a supercell where individual sites can have differentlocal environments thereby allowing DFT to develop finite moments on differentsites as long as the total cell has zero moment. We use a recently developedexchange and correlation functional ("SCAN") that is sanctioned by the usualsingle-determinant, mean-field DFT paradigm with static correlations, but has amore precise rendering of self-interaction cancelation. Our results suggestthat strong dynamic electronic correlations are not playing a universal role ingapping of 3d ABO3 Mott insulators, and opens the way for future applicationsof DFT for studying a plethora of complexity effects that depend on theexistence of gaps, such as doping, defects, and band alignment in ABO3 oxides.

Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U