Related papers: Native defects and erbium impurities in CaWO4
Rare-earth ions doped in crystals with low nuclear-spin densities are highly promising candidates for quantum technology applications. In this study, we investigated the spectroscopic properties of the 7F0 - 5 D0 optical and the hyperfine…
Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…
The Co-doped anatase TiO$_{2}$, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudo-potential plane-wave formalism within the local-spin-density approximation…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The chemical changes of Ti/Er/n-Si(100) stacks evaporated in high vacuum and grown ex situ by rapid thermal annealing were scrutinized. The emphasis was laid on the evolution with the annealing temperature of (i) the Er-Si solid-state…
Complex organic molecules are ubiquitous companions of young low-mass protostars. Recent observations suggest that their emission stems, not only from the traditional hot corino, but also from offset positions. In this work, 2D…
Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. However, such structures have been studied less because of…
The large, temperature-independent, low-frequency dielectric constant recently observed in single-crystal CaCu{3}Ti{4}O{12} is most plausibly interpreted as arising from spatial inhomogenities of its local dielectric response. Probable…
This paper reviews atoms and ions in the upper atmosphere, including the mesospheric metals Na, Fe, Mg$^+$, Si$^+$, Ca$^+$, K and also non-metallic species N, N$^+$, O, H, considering their potential for astronomical adaptive optics. Na and…
Solid-state atomic defects with optical transitions in the telecommunication bands, potentially in a nuclear spin free environment, are important for applications in fiber-based quantum networks. Erbium ions doped in CeO$_2$ offer such a…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work,…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
The delicate balance between spin-orbit coupling, Coulomb repulsion and crystalline electric field interactions observed in Ir-based oxides is usually manifested as exotic magnetic behavior. Here we investigate the evolution of the exchange…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
While recent experiments have found that at optimum doping for the highest critical temperature in HgBa$_2$CuO$_{4+y}$ (Hg1201) the oxygen interstitials (O-i) are not homogeneously distributed but form one-dimensional atomic wires, there…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…