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

Abstract

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of non-local exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of non-local Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.

submitted

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• Interband and polaronic excitations in YTiO3 from first principles
• The $c$-axis dimer and its electronic break-up: the insulator-to-metal transition in Ti${}_2$O${}_3$
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• Towards Mott design by $\delta$-doping of strongly correlated titanates
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• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• Identification of a monoclinic metallic state in VO2 from a modified first-principles approach