First-principles Hubbard U and Hund's J corrected approximate density-functional theory predicts an accurate fundamental gap in rutile and anatase TiO2

18 Jun 2020 Orhan Okan K. O'Regan David D.

Titanium dioxide (TiO$_2$) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+$U$. We find that a previously proposed extension of first-principles DFT+$U$ to incorporate a Hund's $J$ correction, termed DFT+$U$+$J$, in combination with parameters calculated using a recently proposed linear-response theory, predicts fundamental band-gaps accurate to well within the experimental uncertainty in rutile and anatase TiO$_2$... (read more)

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  • MATERIALS SCIENCE
  • STRONGLY CORRELATED ELECTRONS
  • CHEMICAL PHYSICS
  • COMPUTATIONAL PHYSICS