Related papers: Theoretical study of lithium clusters by electroni…
Studies of the 16O(9Be,alpha 7Be)14C, 7Li(9Be,alpha 7Li)5He and 7Li(9Be,alpha alpha t)5He reactions at E(beam)=70 and 55 MeV have been performed using resonant particle spectroscopy techniques. The 11C excited states decaying into…
Strain heterogeneity at the microstructural level plays a vital role in the deformation and fracture behaviour of dual or multi-phase materials. In the present work, the strain heterogeneity, localization and partitioning arising at the…
We have implemented a complex network description for metallic glasses, able to predict the elasto-plastic regime, the location of shear bands and the statistics that controls the plastic events that originate in the material due to a…
On the base of potential theory of light nuclei cluster photodisintegration the characteristics of Lithium nuclei cluster photodisintegration reactions are considered in the range of low and intermediate energies. For the inverse reaction…
The relevance of tunneling two-level systems (TLS) for electron dephasing in metals is analyzed. We demonstrate that if the concentration of TLS is sufficient to cause the observed dephasing rate, one also should expect quite substantial…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
Amorphous silicon is a highly promising anode material for next-generation lithium-ion batteries. Large volume changes of the silicon particle have a critical effect on the surrounding solid-electrolyte interphase (SEI) due to repeated…
Benefiting from the significantly improved energy density and safety, all-solid-state lithium batteries (ASSLBs) are considered one of the most promising next-generation energy technologies. Their practical applications, however, are…
Second electron affinities of Au_N and Ag_N clusters and the dissociation energies for fission of the Au_N^{2-} and Ag_N^{2-} dianions are calculated using the finite-temperature shell-correction method and allowing for triaxial…
The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT…
Dislocations are fundamental crystal defects whose stress fields govern a wide range of material properties. The analytical form of the stress tensor around single dislocation was established by elasticity theory more than 80 years ago and…
We propose an approach for exploiting machine learning to approximate electronic fields in crystalline solids subjected to deformation. Strain engineering is emerging as a widely used method for tuning the properties of materials, and this…
Thermal entanglement of a geometrically frustrated spin-1 Heisenberg diamond cluster is examined within the framework of the exact diagonalization method by computing the measure of entanglement negativity. The calculated exact analytical…
Linear polarization analysis of hard x-rays is employed to probe electronic anisotropies in metal-containing complexes with very high selectivity. We use the pronounced linear dichroism of nuclear resonant x-ray scattering to determine…
The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA…
We study the entanglement between disjoint subregions in quantum critical systems through the lens of the logarithmic negativity. We work with systems in arbitrary dimensions, including conformal field theories and their corresponding…
Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, and elasticity tensors, are computationally expensive to…
The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…