Related papers: Defect physics in $Yb^{3+}$-doped $CaF_2$ from fir…
Erbium-doped \ch{TiO2} materials are promising candidates for advancing quantum technologies, necessitating a thorough understanding of their electronic and crystal structures to tailor their properties and enhance coherence times. This…
Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…
Rare-earth-doped optical materials are important for light sources in optoelectronics, as well as for efficient optical amplification elements and other elements of photonics. On the basis of the previously developed method of anhydrous,…
We use angle-resolved photoemission spectroscopy applied to deeply underdoped cuprate superconductors Bi2Sr2(Ca,Y)Cu2O8 (Bi2212) to reveal the presence of two distinct energy gaps exhibiting different doping dependence. One gap, associated…
The recent observation of fully-gapped superconductivity in Yb doped CeCoIn5 poses a paradox, for the disappearance of nodes suggests that they are accidental, yet d-wave symmetry with protected nodes is we ll established by experiment.…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
Absorption, excitation and emission spectra of cadmium fluoride crystals doped with rare-earth ions were investigated. In contrast to alkaline-earth fluorides the absorption spectra due to 4f - 5d transitions of Ce$^{3+}$, Pr$^{3+}$ and…
Motivated by recent tunnelling and Andreev-reflection experiments, we study the conditions for a quantum transition within the superconducting phase of the cuprates,in which a bulk imaginary (time-reversal breaking) $id_{xy}$component…
In the layered iron-based superconductor YFe2Ge2, a high Sommerfeld ratio of ~100 mJ/molK^2 and a T^(3/2) temperature dependence of the electrical resistivity at low temperature T indicate strong electronic correlations and point towards an…
Measurements of the DC resistivity of under-doped cuprate superconductors have revealed a metal--insulator transition at low temperatures when superconductivity is suppressed by a very large magnetic field, with the resistivity growing…
The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect…
The complex conductivity of underdoped and optimally doped YBa$_2$Cu$_3$O$_{7-\delta}$ samples and overdoped similar compound Y$_{0.7}$Ca$_{0.3}$Ba$_2$Cu$_3$O$_{7-\delta}$ was measured using time-domain terahertz spectroscopy. In the normal…
We examine the prospects for utilizing the optical bichromatic force (BCF) to greatly enhance laser deceleration and cooling for near-cycling transitions in small molecules. We discuss the expected behavior of the BCF in near-cycling…
The Y1-xLixBa2Cu3O7-d polycrystalline bulk superconductors doped with Li substituting at the Y site at different concentrations (x = 0, 0.01, 0.02, 0.1) were prepared using the citrate-gel method to study the effects of doping on the…
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…
The modification of the properties of CeO$_2$ through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion…
In oxygen-doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$, the spectra, as observed by tunneling or photoemission spectroscopic measurements, depend on the sample fabrication conditions, such as the temperature and pressure for fabricating the…