Related papers: Self-passivation of vacancies in \alpha-PbO
BaBiO$_3$ is a charged ordered Peierls-like perovskite well known for its superconducting properties upon K or Pb doping. We present a study on the transport and electronic properties of BaBiO$_3$ perovskite with strong Bi-deficiency. We…
The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically…
The spinel Li4Ti5O12 (LTO) has emerged as a promising anode material for the next generation of all-solid-state Li-ion batteries (ASSB), primarily due to its characteristic "zero strain" charge/discharge behavior and exceptional cycling…
We theoretically investigate defect formation energies in LaO$X$S$_2$ ($X=$Sb, Bi) using first-principles calculation. We find that the oxygen vacancy is relatively stable, where its formation energy is higher in $X=$ Sb than in $X=$ Bi. An…
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of…
Current contradictory understanding of passivation comes from overly-complex passive models, defective characterization and misplaced theoretical approaches. From brand-new experimentation, we find that a Ti passive membrane has…
In this paper we study the possible relation between the electronic and magnetic structure of the TiO2/LaAlO3 interface and the unexpected magnetism found in undoped TiO2 films grown on LaAlO$_3$. We concentrate on the role played by…
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…
Quantum semiconductor structures are commonly achieved by bandgap engineering that relies on the ability to switch from one semiconductor to another during their growth. Growth of a superlattice is typically demanding technologically. In…
We identify a major source of quantum decoherence in three-dimensional superconducting radio-frequency (SRF) resonators and two-dimensional transmon qubits composed of oxidized niobium: oxygen vacancies in the niobium pentoxide which drive…
Annealing of Bi,Pb-2223/Ag composites in (O2+N2) atmosphere at 820-780C is believed to reduce the number of the accompanying phases, to make contacts between crystallites closer and to increase the critical current. The goals of this study…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure…
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…
Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation and revealed atomistic mechanisms in the healing of…
A novel regime of the saturation of the Pierce-type ion-sound instability in bounded ion-beam-plasma system is revealed in 1D PIC simulations. It is found that the saturation of the instability is mediated by the oscillating virtual anode…
The response of a passive mode-locking mechanism, where gain and spectral filtering are saturated with the energy and loss saturated with the power, is examined under the presence of higher order effects. These include third order…