Related papers: Native defects and erbium impurities in CaWO4
Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
The influence of intrinsic Fe defects in FeO (either single cation vacancies or prototypical 4:1 vacancy clusters) on the electronic and dielectric properties is studied within the density functional theory. The importance of local Coulomb…
We present a detailed discussion of extraordinary optoconductance (EOC). Experimental data was acquired via macroscopic metal-semiconductor hybrid structures composed of GaAs and In and subjected to illumination from an Ar ion laser. A…
Within density functional theory, we have obtained the structure of $^4$He droplets doped with neutral calcium atoms. These results have been used, in conjunction with newly determined {\it ab-initio} $^1\Sigma$ and $^1\Pi$ Ca-He pair…
The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…
Previous luminescence and absorption experiments in Co-doped ZnO revealed two ionization and one intrashell transition of $d(\textrm{Co}^{2+})$ electrons. Those optical properties are analyzed within the generalized gradient approximation…
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…
We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d-orbital for Ca sites are playing a role assisting the…
Ultra-high spectral resolution observations of time-varying interstellar absorption towards {\kappa} Vel are reported, using the Ultra-High Resolution Facility on the Anglo-Australian Telescope. Detections of interstellar Ca I, Ca II, K I,…
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…
Silicon films doped with Er and O were prepared by techniques of physical vapor deposition on crystalline silicon, ion beam mixing and oxygen incorporation through Ar+ and O2+ implantation, and thermal annealing. Processing steps were…
The dielectric constant of CaCu3Ti4O12 is measured with a different electrode geometry than previous measurements. Similar colossal values are obtained showing that they are "intrinsic" to the material. We show that in braced structures…
Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…
Erbium-doped materials can serve as spin-photon interfaces with optical transitions in the telecom C-band, making them an exciting class of materials for long-distance quantum communication. However, the spin and optical coherence times of…
Though ubiquitous in minerals of igneous and high-grade metamorphic rocks, peroxy defects have been widely overlooked in the past. The charge carriers of interest are positive holes, chemically equivalent to O$^-$ in a matrix of O$^{2-}$,…
Non-Hermitian systems distinguish themselves from Hermitian systems by exhibiting a phase transition point called an exceptional point (EP), which is the point at which two eigenstates coalesce under a system parameter variation. Many…
A detailed study of the exchange bias effect and the interfacial electronic structure in Ni/Co3O4(011) is reported. Large exchange anisotropies are observed at low temperatures, and the exchange bias effect persists to temperatures well…
Optically addressable spin impurities in crystals along with device engineering provide an attractive route to realizing quantum technologies in the solid state, but reconciling disparate emitter and host material constraints for a given…
The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…