Related papers: On the oxidation state of titanium in titanium dio…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
The degradation of liquid dispersed titanium (IV) sulphide (TiS$_2$) is studied from the point of view of oxidisation. TiS$_2$ is a layered two-dimensional nanomaterial, with potential for energy storage applications. However, flakes in…
The possibility of Group 12 elements, such as Zn, Cd, and Hg existing in an oxidation state of +III or higher and hence transforming them into transition metals has fascinated chemists for decades. It took nearly 20 years before experiment…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
We argue that the 3A2 state considered by Oles in Phys. Stat. Sol. (b) 236 (2003) 281 for the d2 system occurring in the V3+ ion in V2O3 and LaVO3 as well as in Ti2+ ion in TiO and in many other oxides is wrong. The proper ground state is…
A novel Ti3+-based thiospinel ZnTi2S4 is successfully synthesized via a low-temperature ion-exchange reaction. ZnTi2S4 shows a signature of metallic ground state evidenced by a contribution of conduction electrons in the heat capacity and…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1x1017 cm-2) commercially pure titanium (cp-Ti) and first-principles density functional theory (DFT) calculations…
We argue that Ti4+ is not a realistic description of Ti in TiO2.
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…
Recent renewal of the highest transition temperature in a conventional superconductor of the sulfer hydride attracts much attention to exploring simple compounds with the lighter elements, situated in unconventional conditions. We report…
The properties of Ni-doped strontium titanate are studied using X-ray diffraction and XAFS spectroscopy. It is shown that regardless of the preparation conditions, the SrTi1-xNixO3 solid solution and the NiTiO3 phase are the most stable…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…