相关论文: A fundamental requirement for crystal-field parame…
Within the framework of the effective-field theory (EFT) with correlations, the phase diagrams of a cylindrical spin-1 Ising nanowire is investigated, depending on the ratio of the Hamiltonian parameters. We discuss in detail the influence…
Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
Substitution of nickel by copper in the heavy fermion system CeNi$_{9-x}$Cu$_x$Ge$_4$ alters the local crystal field environment of the Ce$^{3+}$-ions. This leads to a quantum phase transition near $x\approx0.4$, which is not only driven by…
We propose a method to perform a configuration determination for chiral and/or polar crystals by utilizing anisotropy of NMR shift. The chirality (handedness) or polarity of a crystal, that is characterized by its sign, can be extracted…
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…
In this study an effective description in the 2PI effective-action formalism for systems of quarks and mesons in and out of equilibrium within a numerical approach is developed, allowing to approximate the complexity of QCD by taking only…
A model for crystal field triplet ground states on rare earth or actinide ions with dipolar and quadrupolar couplings to conduction electrons is studied for the first time with renormalization group methods. The quadrupolar coupling leads…
The relation between the properties of a specific crystallographic site and the properties of the full crystal is discussed by using spherical tensors. The concept of spherical tensors is introduced and the way it transforms under the…
We calculate the upper critical field in superconductors without inversion symmetry at arbitrary temperatures, in the presence of scalar impurities. Both orbital and spin (paramagnetic) mechanisms of pair breaking are considered. The…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…
Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent,…
A criterion for ferromagnetism is presented suggesting a line of proof to rigorously establish the phase transition. Spectral information will be required in certain invariant subspaces of the Hamiltonian, hopefully the relatively crude…
Nuclear matter at finite temperature and barion density exhibits several phase transitions that could happen at the early stages of the Universe evolution and could be realized in heavy-ion or hadron-hadron collisions. Microscopic…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
We present a grid-based implementation of the time-dependent configuration-interaction singles method suitable for computing the strong-field ionization of small gas-phase molecules. After outlining the general equations of motion used in…
The kinetics of HCP-BCC structure phase transition is studied by precise pressure measurement technique in 4He crystals of different quality. An anomalous pressure behavior in bad quality crystals under constant volume conditions is…
We present a theory to study the temperature-dependent behavior of surface states in a ferromagnetic semi-infinite crystal. Our approach is based on the single-site approximation for the \emph{s-f} model. The effect of the semi-infinite…