Related papers: Oxygen impurities in NiAl: Relaxation effects

The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…

The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…

First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…

Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…

The five crystal structures of selected UNi$_{x}$Sb$_2$ compositions are investigated by density functional theory supercell calculations. The considered phases are USb$_2$, UNi$_{0.33}$Sb$_2$, UNi$_{0.5}$Sb$_2$, UNi$_{0.66}$Sb$_2$, and…

We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…

Annealing of Bi,Pb-2223/Ag composites in (O2+N2) atmosphere at 820-780C is believed to reduce the number of the accompanying phases, to make contacts between crystallites closer and to increase the critical current. The goals of this study…

The bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure has recently emerged as a promising system for high-$T_c$ superconductivity. In this work, we investigate the fate of the superconducting properties in La$_3$Ni$_2$O$_{7}$ under…

The difficulty of determining cation concentrations and oxygen stoichiometry in infinite-layer nickelate thin films has so far prevented clear experimental identification of the nickel electron configuration in the superconducting phase. We…

We describe a method for calculating, within density functional theory, the electronic structure associated with typical defects which substitute for Cu in the CuO2 planes of high-Tc superconducting materials. The focus is primarily on…

Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be…

A modification of classical nucleation theory is carried out as applied to solid solutions under irradiation, taking into account the influence of ballistic re-solution on the nucleation kinetics of pure unary (single-component) and…

Hybrid Monte Carlo and molecular dynamics simulations were used to investigate the interaction of light interstitials in multi-element Ni-based alloys. We show that light interstitials such as boron and oxygen fundamentally alter…

NOx are major air pollutants, having negative impact on environment and consequently, human health. We propose here the single-electron reduction of NOx (x = 1, 2) using superalkalis. We study the interaction of NOx with FLi2, OLi3 and NLi4…

The local environment and the charge state of a nickel impurity in cubic Ba$_{0.8}$Sr$_{0.2}$TiO$_3$ are studied by XAFS spectroscopy. According to the XANES data, the mean Ni charge state is $\sim$2.5+. An analysis of the EXAFS spectra and…

The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…

Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…

Nuclear spin relaxation is studied in n-GaAs thick layers and microcavity samples with different electron densities. We reveal that both in metallic samples where electrons are free and mobile, and in insulating samples, where electrons are…

We investigate the interaction effect between oxygen impurities in crystalline germanium on the basis of a quantum rotor model. The dipolar interaction of nearby oxygen impurities engenders non-trivial low-lying excitations, giving rise to…

Soft-X-ray emission and absorption spectroscopies with their elemental specificity are used to determine the local electronic structure of N atoms in Ga(In)AsN diluted semiconductor alloys (N concentrations about 3%) in view of applications…