Related papers: Native defects and erbium impurities in CaWO4
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
We expand here our description of a newly developed simple and effective ab initio method of calculating crystal field coefficients (CFCs) of rare-earth atoms in insulating hosts, focusing on Er in wide band gap oxide hosts MgO, ZnO,…
Colour centres hosted in solid-state materials such as silicon carbide and diamond are promising candidates for integration into chip-scale quantum systems. Specifically, the incorporation of these colour centres within photonic integrated…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…
We report first-principles microscopic calculations of the formation energy, electrical activity, and magnetic moment of Co dopants and a variety of native defects in TiO2 anatase. Using these results, we use equilibrium thermodynamics to…
Atomic and atom-like defects in the solid-state are widely explored for quantum computers, networks and sensors. Rare earth ions are an attractive class of atomic defects that feature narrow spin and optical transitions that are isolated…
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…
The electronic properties of Cerium (Ce) and ytterbium (Yb) intermetallic compounds may display a more local or more itinerant character depending on the interplay of the exchange interactions among the $4f$ electrons and the Kondo coupling…
We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi$_4$I$_4$). Our transport measurements after annealing at different temperatures show that the resistivity of Bi$_4$I$_4$ depends on…
In the endeavour of developing quantum memories, Er$^{3+}$:CaWO$_4$ has emerged as a promising rare-earth ion-doped (REID) crystal platform due to its long optical coherence times and compatibility with the 1550 nm telecommunications band.…
Interstellar ices are mainly composed of amorphous solid water (ASW) containing small amounts of hypervolatiles, such as O2, whose diffusion-limited reactions play a key role in space chemistry. Although O2 is an important precursor…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
The narrowness of the optical transitions of rare-earth-ion dopants makes them highly sensitive probes of their environment. We measured the optical transitions Er$^{3+}$ dopants to determine the previously unknown magnetic ordering of…
Erbium ions in crystals show considerable promise for the technologies that will form the backbone of future networked quantum information technology. Despite advances in leveraging erbium's fibre-compatible infrared transition for…
Er3+ plus V5+, and Er3+ plus Nb5+ co-doped CaWO4, formulas Ca1-xErxW1-xMxO4, were synthesized in air by a conventional solid-state method. A color change from white to pink was observed in the final products. An equal fraction of dopants…
Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…