Related papers: Modeling molecular crystals formed by spin-active …
Transitions between distinct obstructed atomic insulators (OAIs) protected by crystalline symmetries, where electrons form molecular orbitals centering away from the atom positions, must go through an intermediate metallic phase. In this…
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 propose a method to generate a source of spin-polarized cold atoms which are continuously extracted and guided from a magneto-optical trap using an atom-diode effect. We show that it is possible to create a pipe-like potential by…
The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
While tremendous work has gone into spin-orbit torque and spin current generation, charge-to-spin conversion efficiency remains weak in silicon to date, generally stemming from the low spin-orbit coupling (low atomic number, Z) and lack of…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
The control of the ultracold collisions between neutral atoms is an extensive and successful field of study. The tools developed allow for ultracold chemical reactions to be managed using magnetic fields, light fields and spin-state…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
In this theoretical work, we calculate potential energy curves, spectroscopic pa- rameters and transition dipole moments of molecular ions BeX^+ (X=Na, K, Rb) composed of alkaline ion Be and alkali atom X with a quantum chemistry approach…
We study the energy per particle of symmetric nuclear matter and pure neutron matter using realistic nucleon--nucleon potentials having non central tensor and spin--orbit components, up to three times the empirical nuclear matter saturation…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The structural, electronic and magnetic properties of Fe7S8 material have been studied within the framework of the ab-initio calculations, the mean field approximation (MFA) and Monte Carlo simulation (MCS). Our study shows that two forms…
We propose the realization of linear crystals of cold ions which contain different atomic species for investigating quantum phase transitions and frustration effects in spin system beyond the commonly discussed case of $s=1/2$. Mutual…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…