相关论文: Effects of Li doping on H-diffusion in MgH$_2$: a …

We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We show that it is often acceptable to reduce the complexity of…

The ground state (GS) properties of the quasi-one-dimensional $AB_2$ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. In the strong-coupling regime, we derive a low-energy…

ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…

We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…

We study the effect of doping away from half-filling in weakly (but finitely) interacting N-leg Hubbard ladders using renormalization group and bosonization techniques. For a small on-site repulsion U, the N-leg Hubbard ladders are…

The low energy electronic structure of LaFeAsO1-xHx (0.0 < x < 0.60), the system which exhibits two superconducting domes in its phase diagram, is investigated by utilizing the laser photoemission spectroscopy. From the precise…

In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…

In this paper, a comprehensive study of the effects of Ni-doping on structural, electrical, thermal and magnetic properties of the NbB2 is presented. Low amounts (\leq 10 %) of Ni substitution on Nb sites cause structural distortions and…

High-harmonic generation (HHG) in solids is a fundamental nonlinear phenomenon, which can be efficiently controlled by modifying system parameters such as doping-level and temperature. In order to correctly predict the dependence of HHG on…

First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…

The free energies of vacancy pair formation and migration in MgO were computed via molecular dynamics using free-energy integrations and a non-empirical ionic model with no adjustable parameters. The intrinsic diffusion constant for MgO was…

The influence of equivalence ratio on preferential diffusion effects and the resulting changes in the distributions of major species and their reaction rates have been analysed based on 2D simulations of lean ${\mathrm{H_2}}$-air laminar…

We report a study of magnetic, thermal, and transport properties of La(3+) substituted Sr2RuO4, performed in order to investigate the effects of additional electron doping in this correlated metal. A gradual enhancement of the electronic…

Doping dependence of the spin fluctuations and the electron correlations in the effective five-band Hubbard model for iron pnictides is investigated using the fluctuation-exchange approximation. For a moderate hole doping, we find a…

We examine the effects of a van Hove singularity (vHs) in the density of states (DOS) of a two dimensional, $t-t'-U$ Hubbard model within the local approximation. Within our approximation the non-interacting Fermi surface is always retained…

UV irradiation of simple ices is proposed to efficiently produce complex organic species during star- and planet-formation. Through a series of laboratory experiments, we investigate the effects of the H2O concentration, the dominant ice…

Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…

Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…

The structure, electronic, and magnetic properties of the Mo-doped perovskite La0.7Ca0.3Mn1-xMoxO3 (x < 0.1) have been studied. A significant increase in resistivity and lattice parameters were observed with Mo doping. A marginal decrease…

We report our extensive 57Fe-, 75As-, 139La-, and 1H-NMR studies of La_{0.8}Y_{0.2}FeAsO_{1-y} (La_{0.8}Y_{0.2}1111) and LaFeAsO_{1-y}H_{x}(La1111H), where doping yttrium (Y) and hydrogen (H) into optimally doped LaFeAsO_{1-y} (La1111(OPT))…