Related papers: Accurate evaluation of magnetic coupling between a…
Antiferromagnetic spintronic devices have the potential to outperform conventional ferromagnetic devices due to their ultrafast dynamics and high data density. A challenge in designing these devices is the control and detection of the…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
High resolution inelastic neutron scattering is used to study excitations in the organometallic magnet DMACuCl$_3$. The correct magnetic Hamiltonian describing this material has been debated for many years. Combined with high field bulk…
For cobalt atoms placed along chain structures in Ca3Co2O6, we investigate the spin exchange coupling between atoms in high spin states. Consistent with experimental findings, the coupling is weakly ferromagnetic.
NaOsO3 hosts a rare manifestation of a metal-insulator transition driven by magnetic correlations, placing the magnetic exchange interactions in a central role. We use resonant inelastic x-ray scattering to directly probe these magnetic…
Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a…
We present the \emph{ab initio} calculation of the electronic structure and magnetic properties of Bi$_2$Fe$_4$O$_9$. This compound crystallizes in the orthorhombic crystal structure with the Fe$^{3+}$ ions forming the Cairo pentagonal…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Using Path Integral Monte Carlo, we have calculated exchange frequencies as electrons undergo ring exchanges of 2, 3 and 4 electrons in a ``clean'' 3d Wigner crystal (bcc lattice) as a function of density. We find pair exchange dominates…
The exchange interaction in ferromagnetic ultra-thin films is a critical parameter in magnetization-based storage and logic devices, yet the accurate measurement of it remains a challenge. While a variety of approaches are currently used to…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
The magnetic behavior of polycrystalline yttrium orthoferrite was studied from the experimental and theoretical points of view. Magnetization measurements up to 170 kOe were carried out on a single-phase YFeO3 sample synthesized from…
Ab initio calculations have achieved remarkable success in nuclear structure studies. Numerous works highlight the pivotal role of three-body forces in nuclear ab initio calculations. Concurrently, efforts have been made to replicate these…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
The temperature dependence and anisotropy of optical spectral weights associated with different multiplet transitions is determined by the spin and orbital correlations. To provide a systematic basis to exploit this close relationship…