Related papers: Theoretical study of lithium clusters by electroni…
Plastic deformation of micron-scale crystalline solids exhibits stress-strain curves with significant sample-to-sample variations. It is a pertinent question if this variability is purely random or to some extent predictable. Here we show,…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Residual stress engineering is very widely used in the design of new advanced lightweight materials. For metallic glasses the attention has been on structural changes and rejuvenation processes. High energy scanning X-ray diffraction strain…
Strain engineering allows the physical properties of materials and devices to be widely tailored, as paradigmatically demonstrated by strained transistors and semiconductor lasers employed in consumer electronics. For this reason, its…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Using first-principles plane-wave calculations study of electronic and magnetic properties of hypothetical two-dimensional structure of Li$_{2}$N compound have been conducted. Calculations show, that electronic properties of this this…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
In a recent study by Kornath et al. [J. Chem. Phys. 118 (2003) 6957], the Li_n clusters with n=2, 4 and 8 have been isolated in argon matrices at 15 K and characterized by Raman spectroscopy. This has prompted us to carry out a theoretical…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
We consider the mechanism of elastic strains and stresses as the main controlling factor of structure change under the influence of temperature, magnetic field, hydrostatic pressure. We should take into account that the energy of elastic…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
Using coarse-grained molecular dynamics simulations and a united-monomer model of PE, single well-aligned multi-lamella PE crystals grown in previous work [ACS Macro Letters 12, 808 (2023)] are deformed uniaxially to mimic tensile testing.…