相关论文: The incorporation site of Er in nanosized CaF 2

X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from…

Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…

The structural properties of Er-doped AlNO epilayers grown by radio frequency magnetron sputtering were studied by Extended X-ray Absorption Fine Structure (EXAFS) spectra recorded at the Er L 3 edge. The analysis revealed that Er…

X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a…

Rare-earth doped form, ceria (CeO2) is of interest as a potential candidate for solid oxide fuel cells (SOFCs) because of its relatively high oxygen ion conductivity at temperatures below 600 {\deg}C. At the present time, computational…

Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…

We report studies of the Yb$^{3+}$ site distribution in Er$^{3+}$ co-doped upconverting alkaline earth fluoride nanoparticles using high-resolution absorption measurements. Similar to bulk crystals, Yb$^{3+}$ single ion cubic (O$_h$), and…

The formation of heterogeneous lanthanide-ion clusters in CaF$_2$ was investigated experimentally and computationally. CaF$_2$ nanoparticles co-doped with 20~mol\% Yb$^{3+}$ and 2~mol\% Ln$^{3+}$ (Ln$^{3+}$ = Ce$^{3+}$, Pr$^{3+}$,…

A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface…

We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…

The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…

We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional…

The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…

Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…

In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…

In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…

Erbium doped materials are of great interest in optical telecommunications due to the Er3+ intra-4f emission at 1.54 ?m. Erbium doped fibre amplifiers (EDFA) were developed in silica glass because of the low losses at this wavelength and…