Related papers: Oxygen-vacancy driven electron localization and it…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
We study Mn substitution for Ti in BaTiO3 with and without compensating oxygen vacancies using density functional theory (DFT) in combination with dynamical mean field theory (DMFT). We find strong charge and spin fluctuations. Without…
The magneto-optical properties of titanium dioxide systems are related to the presence of impurity states in the band gap due to oxygen vacancies. To understand about the interplay between localized electrons and structural distortions at…
{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…
Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V4+ species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic…
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
Oxygen vacancies in two-dimensional metal-oxide structures garner much attention due to unique conductive, magnetic and even superconductive functionalities they induce. Ferroelectric domain walls have been a prominent recent example…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…
The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…
Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
We provide insights into the atomistic details of the ultrafast spatially-resolved breakdown of the insulating M1 phase in bulk VO2 employing an ab initio technique based on time-dependent density-functional theory and dynamical mean-field…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…