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

The space-time picture of hadron formation in high-energy collisions with nuclear targets is still poorly known. The tests of hadron formation was suggested for the first stage of SPD running. They will require measuring charged pion and…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…

We study the binding energies of spin-isospin saturated nuclei with nucleon number $8 \le A \le 100$ in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of, (i) nucleon kinetic energy, (ii) a nucleon-nucleon…

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…

This work focuses on the study of electron and neutrino scattering in the frame work of physics beyond the standard model (SM) called new physics (NP). Both Model Independent (MI) and Model Depen-dent (MD) ways are used to constrain NP.…

Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…

Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…

Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…

Raman microspectroscopy was used to characterize amorphous silica plastic behavior. Using a correlation between Raman spectrum and density, a map of the local residual indentation-induced densification is obtained. The existence of a…

The structure of membrane-active peptides and their interaction with lipid bilayers can be studied in oriented lipid membranes deposited on solid substrates. Such systems are desirable for a number of surface-sensitive techniques. Here we…

We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…

Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…

Li-ion battery performance is strongly influenced by their cathodes' properties and consequently by the 3D microstructure of the particles the cathodes are comprised of. During calendaring and cycling, cracks develop within cathode…

Extreme mechanical processes such as strong lattice distortion and bond breakage during fracture are ubiquitous in nature and engineering, which often lead to catastrophic failure of structures. However, understanding the nucleation and…

Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO$_2$) is an archetypal layered nickelate, but the electronic structure of this correlated material is not yet fully…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

A magnetic skyrmion observed experimentally in chiral magnets is a topologically protected spin texture. For their unique properties, such as high mobility under current drive, skyrmions have huge potential for applications in…

Next-generation neutrino oscillation experiments such as DUNE require percent-level knowledge of neutrino--nucleon interaction cross sections. The nucleon axial form factor $F_A(Q^2)$, parameterized by the axial mass $\MA$, is the dominant…

We present a first-principles investigation of the localization properties of vibrational modes in amorphous silicon nitride ($a$-Si$_3$N$_4$). Our investigation further confirms that the vibrational modes underlying the peak at $\sim$471…