The Stability of TiO Phases Studied Using rSCAN in the Hubbard-Corrected Density Functional Theory.

Titanium dioxide is a quintessential transition metal oxide with many technologically important applications. With its richness in phases, it has also been a testing ground for numerous theoretical studies including density functional theory. We investigated several phases of TiO using the all-electron density functional theory with a regularized-restored strongly constrained appropriately normed (rSCAN) exchange-correlation functional, a popular choice of meta-generalized gradient approximation (meta-GGA).