Related papers: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…
Using the density matrix renormalization-group technique, we calculate the impurity energy levels for two different effective models of off-chain doping for quasi-one-dimensional Heisenberg chain compound Y$_2$ Ba Ni O$_5$: ferromagnetic…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
An influence of Mg and Si dopants on the formation energies and the concentration of point defects in yttrium aluminum garnet (YAG) is studied using the density functional approach. The formation energies of Mg and Si substitutional and…
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 defect phase presented in the double layer ice on the Au (111)…
We report sample preparation, structure, electrical resistivity, magnetic susceptibility and heat capacity studies of a new compound Yb$_2$Ir$_3$Ge$_5$. We find that this compound crystallizes in an orthorhombic structure with a space group…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
The electronic and magnetic states of $\beta$-MnO$_{2}$ in terms of hydrogen impurities have been investigated by muon spin rotation ($\mu$SR) technique combined with density-functional theory (DFT) calculations for muon as pseudo-hydrogen.…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle…
The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…
The superconducting and normal state characteristics of yttrium hexaboride (YB$_6$) have been investigated for the single crystals with a transition temperatures $T_c$ ranging between 6 K and 7.6 K. The extracted set of microscopic…
We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based…
In this study, the Haldane model's edge states are utilized to illustrate that a zero-energy localized state forms around a single vacancy in the model. In order to complete this task, the conventional unit cell associated to the Haldane…
Based on a two-orbit four-band tight binding model, we investigate the low-lying electronic states around the interstitial excess Fe ions in the iron-based superconductors by using T-matrix approach. It is shown that the local density of…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH$_{12}$, LaYH$_{12}$, and ScYH$_{6}$), we have employed evolutionary algorithm and first-principles calculations to comprehensively…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…