Electronic properties of anatase TiO2 doped by lanthanides: A DFT+U study

Magnetic Properties of Rare Earth Doped SnO2, TiO2 and CeO2 Nanoparticles

“…So we predict that M would decrease with increasing Pr and Er dopant content in TiO 2 and SnO 2 NPs and hope that experiments in the future would confirm this behavior (Figure , curves 3 and 2). It must be noted that Chen et al obtained theoretically contrary to us a raising of the magnetization M in the case of Pr doped TiO 2 NPs.…”

“…, whereas Li et al observed strong ferromagnetism. First principles calculations based on the density functional theory (DFT) have been applied to explore structural, electronic and magnetic properties of RE‐doped TiO 2 and CeO 2 NPs …”

Photocatalytic oxidation of benzene, toluene, ethylbenzene and m-xylene in the gas-phase over TiO2-based catalysts

“…That leads to the increase of chemisorbed oxygen on the surface, which has been reported [28] to be the most active oxygen and to play an important role in oxidation reactions. Chen et al [29] performed first-principles calculations with DFT + U (DFT with Hubbard correction) to study the effects of mono-doping of 4f lanthanides with and without oxygen vacancy defect on the electronic structures of anatase TiO 2 to treat the strong correlation of Ti 3d electrons and lanthanides 4f electrons. The results obtained revealed that dopant Ce is easy to incorporate into the TiO 2 host by substituting Ti due to its lower substitutional energy, but the band gap of the system almost keeps intact after doping.…”

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7−δ pyrochlore from DFT calculations and FTIR spectroscopy

“…22 Further, the PAW approach has repeatedly been successfully applied to compounds and alloys containing both Samarium and other Lanthanides. [22][23][24] All internal degrees of freedom were relaxed during the ionic relaxations, but only the 5 oxygen atoms closest to the H defect were free to move in the vibrational analysis. Since restraining a part of the system could lead to inaccuracies, a test calculation with no constrained atoms was performed.…”