Related papers: Simple model for Crystal Field Theory
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
A fractal approach to numerical analysis of electromagnetic space-time crystals, created by three standing plane harmonic waves with mutually orthogonal phase planes and the same frequency, is presented. Finite models of electromagnetic…
The energy-level scheme and wave functions of the titanium ions in LaTiO$_{3}$ are calculated using crystal-field theory and spin-orbit coupling. The theoretically derived temperature dependence and anisotropy of the magnetic susceptibility…
We have developed the crystal-field approach with strong electron correlations, extended to the Quantum Atomistic Solid-State theory (QUASST), as a physically relevant theoretical model for the description of electronic and magnetic…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…
We claim that for calculations of the electronic structure of 3d oxides very strong electron correlations have to be taken into account similarly to those assumed in many-electron crystal field approach. For Co3+ ions in NaxCoO2.yH2O there…
The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence applications and molecular magnets based on…
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…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We propose a simple Hamiltonian to describe the motion and the merging of Dirac points in the electronic spectrum of two-dimensional electrons. This merging is a topological transition which separates a semi-metallic phase with two Dirac…
For the first time the exact analytical expressions for the three-dimensional bound electron states in the Coulomb field of the chain consisting of positively charged ions, are obtained within the Dirac description, using the new spinor…
Diatomic molecules with an energetically low-lying $^3 \Delta_1$ state are attractive platforms to detect new physics beyond the Standard Model, such as parity- and time-reversal violating phenomena. One of the advantages of using a $^3…
We derive several versions of the cell theory for a crystal phase of hard equilateral triangles. To that purpose we analytically calculated the free area of a frozen oriented or freely rotating particle inside the cavity formed by its…
The fundamental solution of the Dirac equation for an electron in an electromagnetic field with harmonic dependence on space-time coordinates is obtained. The field is composed of three standing plane harmonic waves with mutually orthogonal…
Magnetic properties of stechiometric YTiO3 has been calculated within the single-ion-based paradigm taking into account the low-symmetry crystal field and the intra-atomic spin-orbit coupling of the Ti3+ ion. Despite of the very simplified…
Dislocation and grain boundary melting are studied in three dimensions using the Phase Field Crystal method. Isolated dislocations are found to melt radially outward from their core, as the localized excess elastic energy drives a power law…
We study the dynamical breaking of chiral symmetry in the 3-d Thirring model for a small number of fermion species. The critical point is identified by fitting lattice data to an equation of state. The spectrum of the theory is studied to…
Crystal plasticity theory is often employed to predict the mesoscopic states of polycrystalline metals, and is well-known to be costly to simulate. Using a neural network with convolutional layers encoding correlations in time and space, we…
When chiral symmetry is spontaneously broken, the low-energy part of the Dirac operator spectrum can be computed analytically in the chiral limit. The tool is effective field theory or, equivalently in this case, Random Matrix Theory.