GGAUGuller Guller Architecture Urbanism (Netherlands)
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These states are depicted on the DOS for the small dopant concentration using the GGAU scheme, which localizes an occupied state without F 2p orbital participation; this means the electron is in the Ti 3d orbital.
The GGAU scheme recovers the localization of [Ti.sup.3+] with a lower computational cost compared with hybrid functionals.
In the GGAU case, the occupied states under Fermi level present S 3p and Ti 3d character only.
The covalent radius of S (1.02 [Angstrom]) differs considerably from the O atom (0.73 [Angstrom]), and then the orbital O 2p and S 3p hybridization is inhibited as GGAU scheme shows.
The GGA/GGAU and GGAU methods give, for almost all cases, a good picture for the localized electronic states within the bandgap.