Energetics and optical properties of carbon impurities in rutile TiO₂

Abstract

The substitutional C on O site and its complex with H are a cause of visible-light absorption in rutile TiO2.

The role of native point defects and donor impurities in the electrical properties of ZnSb2O4: a hybrid density-functional study

“…The kinks in the formation energy plots indicate the thermodynamic transition levels of the defect e(q/q 0 ), which has been extensively discussed in the literature. 33,51,52 The values of e(q/q 0 ) reported here are with respect to the VBM.…”

Opportunities from Doping of Non‐Critical Metal Oxides in Last Generation Light‐Conversion Devices

“…The 3D packaging becomes fundamental for determining the properties of the materials. In detail, rutile, rock-salt, spinel, and perovskite structures are three of the most common lattice types, derived from closed-packed lattices: rutile (TiO 2, NbO 2, RuO 2 ) is a MO 2 structure in which the cations are octahedrally coordinated by anions in a 6:3 ratio; [31] rock-salt (like MgO, NiO, or CoO) are face-centered cubic (FCC) crystals with one metal ion surrounded by 6 nearest neighbors oxygen ions and vice versa. [32] Spinels (AB 2 O 4 , like ferrites or Co 3 O 4 [33] ) and perovskite/double perovskites (ABO 3 /A′A′′B 2 O 6 like LaTiO 3 , Bi 2 FeCrO 6 ) are ternary (or even quaternary) oxides in which A and B ions are tetrahedrally and octahedrally coordinated cations in the former, also depending on the inversion degree, whereas for the latter, a cubic FCC symmetry is present, where B-site cations fill ¼ of the octahedral vacancies surrounded by six oxide anions.…”