Related papers: Self-passivation of vacancies in \alpha-PbO
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
We consider polaritons formed by hybridizing particle-hole excitations of an insulating phase with a cavity photon at sub-gap frequencies, where absorption is suppressed. The strength of the hybridization is driven by the Van Hove…
We provide an exact solution for the interplay between Bose-Einstein condensation and the Dicke-Hepp-Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive.…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
An extended Bose-Einstein condensate (BEC) in an optical lattice provides a kind of periodic dielectric and causes band gaps to occur in the spectrum of light propagating through it. We examine the question whether these band gaps can…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
By using DFT+U, we explore the formation of oxygen vacancies and their impact on the electronic and magnetic structure in strained bulk LaNiO3 and (LaNiO3)$_1$/(LaAlO3)$_1$(001) superlattices. For bulk LaNiO3, we find that epitaxial strain…
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the need to re-examine the role of H2O and O2 molecules.…
We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1 nm) in BiFeO3, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy…
A new conditional scheme for generating Bell states of two spatially separated high-Q cavities is reported. Our method is based on the passage of one atom only through the two cavities. A distinctive feature of our treatment is that it…
A variant of the point defect model originally enunciated by Macdonald and co-workers is advanced and its theoretical implications for the steady state current density, barrier layer thickness and the concentration of metal vacancy at the…
An unusual Fe-H bonding rather than conventional OH bonding is identified at Fe3O4 (001) surface. This abnormal behavior is associated with the oxygen vacancies which exist on the surface region but also penetrate deep into the bulk Fe3O4.…
We study pairing states in an largely imbalanced two-component Fermi gas loaded in an anisotropic two-dimensional optical lattice, where the spin up and spin down fermions filled to the $s$- and $p_x$-orbital bands, respectively. We show…
Developing cost-effective and high-performance electrodes is critical for advancing hydrogen (H$_2$) production through electrochemical water splitting. In this study, we present a novel electrode design by depositing a $\beta$-MnO$_2$…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
Vacuum structure, one-particle excitations' spectra and bound states of these excitations are studied in frame of non-relativistic quantum field model with current $\times$ current type interaction. Hidden symmetry of the model is found. It…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
The bandgap tunability of mixed-halide perovskites makes them promising candidates for light emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a…
We study a one-dimensional model of interacting bosons on a lattice with two flat bands. Regular condensation is suppressed due to the absence of a well defined minimum in the single particle spectrum. We find that interactions stabilize a…