Related papers: Modeling molecular crystals formed by spin-active …
The formation of $^{40}$Ca$_2^+$ molecular ions is observed in a hybrid $^{40}$Ca magneto-optical and ion trap system. The molecular ion formation process is determined to be two-photon photo-associative ionization of ultracold $^{40}$Ca…
We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…
An empirical potential that has been widely used to perform molecular dynamics studies on the fracture behavior of FeP metallic glasses is shown to exhibit spinodal decomposition in the composition range commonly studied. The phosphorous…
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
A collection of trapped atomic ions represents one of the most attractive platforms for the quantum simulation of interacting spin networks and quantum magnetism. Spin-dependent optical dipole forces applied to an ion crystal create…
We present a theoretical study of the magnetic properties of dicyclopentadienyl metallocene and phthalocyanine molecules, that contain the transition metal atoms M = Fe, Co, Ni, Cu, Zn, Ir, Pt and Au. Our most important prediction is that…
Metallorganic molecules have been proposed as excellent spin filters in molecular spintronics because of the large spin-polarization of their electronic structure. However, most of the studies involving spin transport, have disregarded…
We expand our study on cubic BiFeO$_3$ alloys presented in [K. Koumpouras and I. Galanakis, \textit{J. Magn. Magn. Mater} 323, 2328 (2011)] to include also the BiMnO$_3$ and Bi$_2$MnFeO$_6$ alloys. For the latter we considered three…
The compound EuCo{2-y}As2 with the tetragonal ThCr2Si2 structure is known to contain Eu{+2} ions with spin S = 7/2 that order below a temperature TN = 47 K into an antiferromagnetic (AFM) proper helical structure with the ordered moments…
We report measurements and theoretical analysis of resonant spin tunneling in randomly oriented nanospheres of a molecular magnet. Amorphous nanospheres of Mn$_{12}$ acetate have been fabricated and characterized by chemical, infrared, TEM,…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…