Related papers: SIMPRE: Installation and User Manual
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
The program package SME (Spectroscopy Made Easy), designed to perform an analysis of stellar spectra using spectral fitting techniques, was updated due to adding new functions (isotopic and hyperfine splittins) in VALD and including grids…
This article describes a method devised for efficient evaluation of arbitrary static magnetic and electric fields in a source free region needed for long time tracking of charged particles. Field values given on the boundary of the region…
The characterization of exoplanet requires reliable determination of the fundamental parameters of their host stars. Spectral fitting plays an important role in this process. For the majority of stellar parameters matching synthetic spectra…
Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…
Large grids of synthetic spectra covering a widespread range of stellar parameters are mandatory for different stellar and (extra-)Galactic physics applications. Such large grids can be used for the automatic parametrisation of stellar…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
We present a theory describing the single-ion anisotropy of rare earth (RE) magnets in the presence of point defects. Taking the RE-lean 1:12 magnet class as a prototype, we use first-principles calculations to show how the introduction of…
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…
We show that crystal-field calculations for $C_1$ point-group symmetry are possible, and that such calculations can be performed with sufficient accuracy to have substantial utility for rare-earth based quantum information applications. In…
The crystalline electric field (CEF) is investigated in Pr$_3$Pt$_{23}$Si$_{11}$ and Nd$_3$Pt$_{23}$Si$_{11}$ by neutron spectroscopy (NS). At low temperature, the number of observed CEF excitations is consistent with the orthorhombic…
The electronic structure of the ground and some excited states of neutral atoms with the nuclear charge numbers $1\leq Z \leq 10$ and their single positive ions are investigated by means of our 2D mesh Hartree-Fock method for strong…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…
In order to provide atomic data needed for astrophysical investigations, a set of electron-impact broadening parameters for ionized rare-earth element lines should be calculated. We are going to calculate the electron-impact broadening…
This online material provides the technical detail for ``Heavy electrons and the symplectic symmetry of spin",(arXiv 0710.1122). Three parts. Part I - symplectic spins, their properties and gauge symmetries. Part II - derivation of…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
Thermally induced spin control is one of the main directions for future spin devices. In this study, we synthesized single-phase polycrystalline ErFe1-xCrxO3 and combined the magnetization curves and M\"ossbauer spectra to determine the…
We present a Fortran 95 code for simulating the evolution of astrophysical systems using particles to represent the underlying fluid flow. The code is designed to be versatile, flexible and extensible, with modular options that can be…