Related papers: Native defects and erbium impurities in CaWO4

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

Far infrared fine structure line data from the ISO archive have been extracted for several hundred YSOs and their outflows, including molecular (CO) outflows, optical jets and Herbig-Haro (HH) objects. Given the importance of these lines to…

We investigate native point defects and rare-earth (co)dopants in SrAl$_2$O$_4$ using hybrid density-functional defect calculations. Europium (Eu) and dysprosium (Dy) are found to be mixed valence and energetically most favorable at the Sr…

We studied optical coherence properties of the 1.53 $\mu$m telecommunication transition in an Er$^{3+}$-doped silicate optical fiber through spectral holeburning and photon echoes. We find decoherence times of up to 3.8 $\mu$s at a magnetic…

The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…

We report the tunability of the exchange bias effect by the first-order metal-insulator transition (known as the Verwey transition) of Fe3O4 in CoO (5 nm)/Fe3O4 (40 nm)/MgO (001) thin film. In the vicinity of the Verwey transition, the…

Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…

We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…

We investigate the lattice dynamics of CaWO$_4$, a promising host crystal for erbium-based quantum memories, using inelastic neutron scattering together with density-functional perturbation theory. The measured phonon dispersion along the…

B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration…

In this thesis, we systematically analyze the properties of intergalactic \Ovi absorbing gas structures at high redshift using optical spectra with intermediate ($\sim 6.6$ \kms FWHM) and high ($\sim 4.0$ \kms FWHM) resolution, obtained…

Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…

CeTe$_3$ is a 2--dimensional (2D) Van der Waals (VdW) material with incommensurate charge density waves (CDW), extremely high transition temperature ($T_{CDW}$) and a large momentum--dependent CDW gap that leaves a significant portion of…

Migration of oxygen vacancies has been proposed to play an important role in the bipolar memristive behaviors since oxygen vacancies can directly determine the local conductivity in many systems. However, a recent theoretical work…

The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…

We present measurements of the optical spectra on Na$_{0.7}$CoO$_2$ single crystals. The optical conductivity shows two broad interband transition peaks at 1.6 eV and 3.2 eV, and a weak midinfrared peak at 0.4 eV. The intraband response of…

The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…

Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $2+$ to $2-$ within the band gap. Notably, the divacancy…

Prior studies have shown that photoluminescence from Er3+ impurities in silicon is severely limited at room temperature by non-radiative relaxation and solid solubility; and room temperature emission from Er3+ in oxide-based hosts becomes…

As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, Bi2SeO5 plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of Bi2SeO5…