Related papers: Modeling molecular crystals formed by spin-active …
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
Heavy ions channeling through crystals with multi-GeV kinetic energies can create electron-positron pairs. In the framework of the ion, the energy of virtual photons arising from the periodic crystal potential may exceed the threshold…
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
Systems of soft-core particles interacting via a two-scale potential are studied. The potential is responsible for peaks in the structure factor of the liquid state at two different but comparable length scales, and a similar bimodal…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…
Using a rotationally invariant formulation of spin-lattice coupling, we derive a rigorous definition of the chemical potential for magnon-polaron quasiparticles in collinear ferromagnets (FMs) and antiferromagnets (AFMs), valid when…
We have studied a nearly stoichiometric insulating Y$_{0.97(2)}$Cr$_{0.98(2)}$O$_{3.00(2)}$ single crystal by performing measurements of magnetization, heat capacity, and neutron diffraction. Albeit that the YCrO$_3$ compound behaviors like…
We report the synthesis of powder and single-crystal samples of the cerium pyrohafnate and their characterization using neutron diffraction, thermogravimetry and X-ray absorption spectroscopy. We evaluate the amount of non-magnetic…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
The crystal and magnetic structures of AlFe2B2 have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Liquid crystals formed by acute-angle bent-core (ABC) molecules with a 1,7 naphthalene central core show an intriguing phase behavior with the nematic phase accompanied by poorly understood additional phases. In this work, we characterize…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
We show that the ground state of a Bose-Einstein condensate of atoms with hyperfine spin f = 2 can be either spin aligned, condensed into pairs of atoms coupled to F = 0, or condensed into triplets of atoms coupled to F = 0. The complete…
The crystal and magnetic structure of the magnetocaloric compound FeMnP0.5Si0.5 have been studied by means of neutron and X-ray powder diffraction. Single phase samples of nominal composition FeMnP0.5Si0.5 have been prepared by the drop…
We propose a method to obtain a regular arrangement of two-level atoms in a three-dimensional optical lattice with unit filling, where all the atoms share internal state coherence and metrologically useful quantum correlations. Such a…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Individual Fe atoms on a Cu2N/Cu(100) surface exhibit strong magnetic anisotropy due to the crystal field. Using atom manipulation in a low-temperature STM we demonstrate that the anisotropy of one Fe atom is significantly influenced by…