The Stability of TiO₂ Phases Studied Using r²SCAN in the Hubbard-Corrected Density Functional Theory.

ABSTRACT: 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 TiO₂ using the all-electron density functional theory with a regularized-restored strongly constrained appropriately normed (r²SCAN) exchange-correlation functional, a popular choice of meta-generalized gradient approximation (meta-GGA). Specifically, the equilibrium lattice parameters were more accurate than those predicted by GGA and agreed well overall with the experimental data. With increasing pressure, the order of stability was determined as anatase < columbite < rutile < baddeleyite < ort

SUBMITTER: Pohlmann J 

PROVIDER: S-EPMC11820048 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature