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We present a systematic study of the electronic structure of severalprototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, andYTiO3. In all these materials, in the low-temperature insulating phases thelocal and semilocal density approximations (LDA and GGA) of density-functionaltheory yield a metallic Kohn-Sham band structure. Here we show that, withoutinvoking strong-correlation effects, the role of non-local exchange isessential to cure the LDA/GGA delocalization error and provide a band-structuredescription of the electronic properties in qualitative agreement with theexperimental photoemission results. To this end, we make use of hybridfunctionals that mix a portion of non-local Fock exchange with the local LDAexchange-correlation potential. Finally, we discuss the advantages and theshortcomings of using hybrid functionals for correlated transition-metaloxides.

The role of non-local exchange in the electronic structure of correlated oxides