相关论文: Atomistic structure of amorphous silicon nitride f…

Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…

Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from…

We provide an introduction to the ideas of spin-dependent deep-inelastic scattering. Recent experimental results are summarised and possible explanations related to the axial anomaly presented. Further experiments that could greatly clarify…

The extension of the Boltzmann-Uehling-Uhlenbeck model of nucleus-nucleus collision is presented. The isospin-dependent nucleon-nucleon cross sections are estimated using the proper volume extracted from the equation of state of the nuclear…

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and…

The quark-gluon properties of the nucleon are probed by a host of recent and planned experiments. These involve elastic, deep-inelastic, semi-inclusive deep-inelastic (SIDIS), and deeply-virtual Compton scattering. A light-front description…

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

The electronic structure change of NiS$_{2-x}$Se$_x$ as a function of Se concentration $x$ has been studied by Ni $L$-edge X-ray absorption spectroscopy (XAS). The XAS spectra show distinct features in Ni $L_3$ edge, indicating whether the…

The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…

The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…

The complete set of structural parameters of the new series of compounds NiNb$_{2-x}$V$_x$O$_6$ ($0\leq x \leq 2$) with the unusual columbite-type structure is presented here. In the samples containing vanadium, this crystalline structure…

Magnetic properties with 3 different sizes of Ni nanochains, synthesized by a technique of wet chemical solution, have been investigated experimentally. The sample sizes are 50 nm, 75 nm, and 150 nm with a typical length of a few microns.…

Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…

Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…

We present a structural and magnetic study on two batches of polycrystalline LiNi$_{0.8}$Mn$_{0.1}$Co$_{0.1}$O$_2$ (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron…

Quasielastic neutrino-nucleon scattering is a basic signal process for neutrino oscillation studies. At accelerator energies, the corresponding cross section is subject to significant uncertainty due to the poorly constrained axial-vector…

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…

Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…