Related papers: Modeling molecular crystals formed by spin-active …
We propose a scheme to realize a pseudospin-$1/2$ model of the $^{1}\Sigma(v=0)$ bialkali polar molecules with the spin states corresponding to two sublevels of the first excited rotational level. We show that the effective dipole-dipole…
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-flip dynamics in transition metal complexes triggered by…
Focused ion beam irradiation of metastable Fe$_{78}$Ni$_{22}$ thin films grown on Cu(100) substrates is used to create ferromagnetic, body-centered-cubic patterns embedded into paramagnetic, face-centered-cubic surrounding. The structural…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
A key property of glass forming alloys, the anomalously small volume difference with respect to the crystal, is shown to arise as a direct consequence of the soft repulsive potentials between metals. This feature of the inter-atomic…
The availability of large high-quality single crystals is an important prerequisite for many studies in solid-state research. The optical floating-zone technique is an elegant method to grow such crystals, offering potential to prepare…
We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene (TCNE) ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…
The ability to confine light down to atomic scales is critical for the development of applications in optoelectronics and optical sensing as well as for the exploration of nanoscale quantum phenomena. Plasmons in metallic nanostructures can…
The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…
We extend our previous theoretical study of Mn-based orthorhombic metamagnets to those that possess large nearest neighbour Mn-Mn separations (d1>3.22A). Based on our calculations, we design and synthesize a series of alloys,…
Transition-metal doping enables the introduction of spin functionality into halide double perovskites, while simultaneously modifying optical properties. Here, we combine controlled single-crystal growth, optical characterization,…
Two-ion crystals constitute a platform for investigations of quantum nature that can be extended to any ion species or charged particle provided one of the ions in the crystal can be directly laser-cooled and manipulated with laser…
We investigate the formation of nano-sized hillocks on the (111) surface of CaF$_2$ single crystals by impact of slow highly charged ions. Atomic force microscopy reveals a surprisingly sharp and well-defined threshold of potential energy…
The interplay between magnetism and crystal structures in three CaFe$_{2}$As$_{2}$ samples is studied. For the nonmagnetic quenched crystals, different crystalline domains with varying lattice parameters are found, and three phases…
We derive the spin-atomic vibration interaction $V_{\rm SA}$ and the spin-flip Hamiltonian $V_{\rm SF}$ of a single atomic spin in a crystal field. We here apply the perturbation theory to a model with the spin-orbit interaction and the…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…