Related papers: Electron Localization Enhances Cation Diffusion in…
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal…
Oxide interfaces play very important roles for the physical and chemical properties of nanostructured materials, such as an ionic conductivity, superconductivity, and magnetism. Gadolinia-doped Ceria (GDC) is commonly selected as the…
Enhanced conductivity at ferroelectric domain walls in BiFeO$_3$ has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domain-wall defects, are incompletely understood at the atomistic…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
Recently a highly ordered Moir\'e dislocation lattice was identified at the interface between a \ce{SrTiO3} (STO) thin film and the (LaAlO$_3$)$_{0.3}$(Sr$_2$TaAlO$_6$)$_{0.7}$ (LSAT) substrate. A fundamental understanding of the local…
Artificial confinement of electrons by tailoring the layer thickness has turned out to be a powerful tool to harness control over competing phases in nano-layers of complex oxides. We investigate the effect of dimensionality on transport…
In this paper, the effects produced by the iron substitutions in the (Y0.9Ca0.1)Ba2Cu4-xFexO8 system on the superconducting and structural properties are studied. The Rietveld fit of the crystal structure and Mossbauer spectroscopy results…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
Magneto-ionic control of magnetic properties through ionic migration has shown promise in enabling new functionalities in energy-efficient spintronic devices. In this work, we demonstrate the effect of helium ion irradiation and oxygen…
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO$_3$ under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show…
The relative significance of quantum conductivity correction and magnetic nature of electrons in understanding the intriguing low-temperature resistivity minimum and negative magnetoresistance of the two-dimensional electron gas at…
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be…
Cu$_2$Se is a mixed ionic-electronic conductor with outstanding thermoelectric performance originally envisioned for space missions. Applications were discontinued due to material instability, where elemental Cu grows at the electrode…
Rare-earth doped form, ceria (CeO2) is of interest as a potential candidate for solid oxide fuel cells (SOFCs) because of its relatively high oxygen ion conductivity at temperatures below 600 {\deg}C. At the present time, computational…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
Hybrid Monte Carlo and molecular dynamics simulations were used to investigate the interaction of light interstitials in multi-element Ni-based alloys. We show that light interstitials such as boron and oxygen fundamentally alter…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…