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This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
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 effect of the surface electronic structure and composition of LiMn$_2$O$_4$ nanoparticles on the electrocatalytic oxygen evolution reaction (OER). Scanning transmission electron microscopy (STEM) electron energy loss…
The nonperturbative vacuum structure which emerges from the zero modes enhancement (ZME) model of the true QCD vacuum, appears to be well suited to describe quark confinement, dynamical chiral symmetry breaking (DCSB), current-effective…
Tunneling excitations of electrons in dry-etched modulation-doped AlGaAs/GaAs coupled quantum dots (QDs) are probed by resonant inelastic light scattering. A sequence of intra- and intershell excitations are found at energies determined by…
We demonstrate that the presence of charge around a semiconductor quantum dot (QD) strongly affects its optical properties and produces non-resonant coupling to the modes of a microcavity. We first show that, besides (multi)exciton lines, a…
Room temperature ferromagnetism is observed in undoped TiO2 films deposited on Si substrates using pulsed laser deposition (PLD). The ferromagnetic properties of the samples depend on the oxygen partial pressure during the PLD synthesis.…
We report, for the first time, the luminescence property of the hydroxyl group surface functionalized quantum dots (QDs) and nanoparticles (NPs) of SnO_2 using low energy excitations of 2.54 eV (488 nm) and 2.42 eV (514.5 nm). This…
Cavity quantum electrodynamics (cavity QED) describes the coherent interaction between matter and an electromagnetic field confined within a resonator structure, and is providing a useful platform for developing concepts in quantum…
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…
We study the influence of oxygen vacancies on the formation of charged 180$^\circ$ domain walls in ferroelectric BaTiO$_3$ using first principles calculations. We show that it is favorable for vacancies to assemble in crystallographic…
Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical…
The discovery of superconductivity in La3Ni2O7 has attracted significant research interest in the field of nickelate superconductors. Despite extensive studies on pristine La3Ni2O7, the impact of oxygen vacancies (VO), a common type of…
There is considerable interest in the pH-dependent switchable biocatalytic properties of cerium oxide nanoparticles (CeNPs) in biomedicine, where these materials exhibit beneficial antioxidant activity against reactive oxygen species at…
Controlling the emission and interaction properties of quantum emitters (QEs) embedded within an optical cavity is a key technique in engineering light-matter interactions at the nanoscale, as well as in the development of quantum…
The authors report that anisotropic confining potentials in laterally-coupled semiconductor quantum dots (QDs) have large impacts in optical transitions and energies of inter-shell collective electronic excitations. The observed…
Chemical nature of point defects, their segregation, cluster or complex formation in ZnO is an important area of investigation. In this report, 1.2 MeV Ar ion beam is used to incorporate defects in granular ZnO. Evolution of defective state…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implication in device applications. Here using a homoepitaxial strontium…