相关论文: ReaxFF Reactive Force Field Development for Cu/Si …

We have grown intermetallic ErPd$_2$Si$_2$ single crystals employing laser-diodes with the floating-zone method. The temperature-dependent crystallography was determined using synchrotron and in-house X-ray powder diffraction measurements…

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…

We report a variation with temperature ($T$) of the effective interdimeric interaction $J^\prime_{\mathrm{eff}}$ in the antiferromagnetic (AFM) copper dimeric organic compound Cu$_2$[TzTs]$_4$ [N-thiazol-2-yl-toluenesulfonamidate…

Near-field radiative heat transfer (NFRHT) between rough surfaces, due to its widespread presence in engineering practice of near-field energy utilization, requires indepth studies, especially from the perspective of physical mechanism. In…

Coherent interconnects between gate-defined silicon quantum processing units are essential for scalable quantum computation and long-range entanglement. We argue that one-dimensional electron channels formed in the silicon quantum well of a…

When redox active molecules are covalently tethered to the surface of the n-doped silicon, light induces their oxidation by the semiconductor. To visualize this charge separation we have followed the formation and decay of the surface…

CuInP2S6 (CIPS) is an emerging layered material that exhibits ferrielectric ordering well above room temperature (Curie temperature TC ~ 315 K). When synthesized with Cu deficiencies, CIPS spontaneously segregates into CuInP2S6 and…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

The remarkable finding of this work is the linear correlation between the critical temperature of superconducting (SC) transition, Tc, and the room-temperature half-width of angular correlation of positron annihila- tion phonons (ACPAP),…

Matter at intermediate baryon densities and low temperatures is notoriously hard to tackle theoretically. Whereas lattice methods cannot cover more than rather small densities, perturbative methods are only applicable at much higher…

Local lattice structures of La$_{1.85}$Sr$_{0.15}$Cu$_{1-x}$M$_x$O$_4$ (M=Mn, Ni, and Co) single crystals are investigated by polarized extended x-ray absorption fine structure (EXAFS). The local lattice instability at low temperature is…

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…

Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…

We report the first observation of temperature-controlled reentrant transition in simulations of mixtures of small and big particles interacting via soft repulsive potential in 2D. As temperature increases, the system passes from a fluid…

The effects of cobalt incorporation in spherical heterostructured iron oxide nanocrystals (NCs) of sub-critical size have been explored by colloidal chemistry methods. Synchrotron X-ray total scattering methods suggest that cobalt (Co)…

Models for strongly interacting fermions in disordered clusters forming an array, with electron hopping between sites, reproduce the linear dependence on temperature of the resistivity, typical of the strange metal phase of High Temperature…

The fragile-to-strong crossover seems to be a general feature of metallic glass-forming liquids. Here, we study the behavior of shear viscosity, diffusion coefficient and vibrational density of states for…

Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…

The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…

Contactless excitation and detection of high harmonic acoustic overtones in a thin insulator single crystal are described using radio frequency spectroscopy techniques. Single crystal [001] silicon wafer samples were investigated, one side…