相关论文: Actinide and Lanthanide Dioxide Lattice Dilatation…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
The influence of oxygen stoichiometry on the uranium local environment is explored in epitaxial single crystal uranium oxide thin films grown by DC magnetron sputtering. Through post-growth annealing, the stoichiometry of as-grown UO$_{2}$…
Bulk layered MX2 transition metal chalcogenides (M = Mo, W and X = S, Se) are known to exhibit an indirect to direct band gap transition as the number of layers is reduced. Previous time-resolved work has principally focused on the…
Recent experiments with ultracold lanthanide atoms which are characterized by a large magnetic moment have revealed the crucial importance of beyond-mean-field corrections in understanding the dynamics of the gas. We study how the presence…
The driven lattice gas (DLG) evolving at low temperature helps understanding the kinetics of pattern formation in unstable mixtures under anisotropic conditions. We here develop a simple theoretical description of kinetics in Monte Carlo…
Lanthanides play most important roles in the opacities for kilonova, ultraviolet-optical-infrared emission from neutron star mergers. Although several efforts have been made to construct atomic data, the accuracy in the opacity is not fully…
A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron-selenide host by organic molecular donors, aiming at the…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Chemical vapor deposition (CVD) has been established as a versatile route for the large-scale synthesis of transition metal dichalcogenides, such as tungsten disulfide (WS2). Yet, the role of the precursor composition on the efficiency of…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
The physical mechanism underlying scattering properties of matter wave gap-solitons by linear optical lattice defects is investigated. The occurrence of repeated reflection, transmission and trapping regions for increasing strengths of an…
We report a comprehensive investigation of the lattice dynamics of URu$_2$Si$_2$ as a function of temperature using Raman scattering, optical conductivity and inelastic neutron scattering measurements as well as theoretical {\it ab initio}…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
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…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
We investigate the effect of temperature on the electronic and crystal structures of Ca1-xSrxRuO3 via the evolution of O 1s core level spectra as a function of temperature and composition, x. O 1s spectra in SrRuO3 exhibit a dominant sharp…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
Lattice deformations of InAs self-assembled quantum dots, which were grown on (001) GaAs substrates and embedded in GaNAs strain compensating layers (SCLs), were examined with an ion-channeling method in Rutherford backscattering…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density…