Related papers: Designing ABO3 crystal structure with Lennard-Jone…
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials.…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
We present a fully quantum mechanical description of a free $^6$Li atom scattering from a trapped $^{171}$Yb$^+$ ion in one dimension. By reformulating the system in polar coordinates and employing the adiabatic representation, we extract a…
Crystalline topological insulators have recently become a powerful platform for realizing photonic topological states from microwaves to the visible. Appropriate geometric symmetries of the lattice are at the core of their functionality.…
It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Bouchaud and…
Analysis of the intriguing physical properties of the dodecaborides, $R$B$_{12}$, requires accurate data on their crystal structure. We show that a simple cubic model fits well with the atomic positions in the unit cell but cannot explain…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
We demonstrate light-induced localization of Coulomb-interacting particles in multi-dimensional structures. Subwavelength localization of ions within small multi-dimensional Coulomb crystals by an intracavity optical standing wave field is…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
Description of periodically and resonantly driven quantum systems can lead to solid state models where condensed matter phenomena can be investigated in time lattices formed by periodically evolving Wannier-like states. Here, we show that…