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To investigate the magnetic properties of SmFe$_{12}$, we construct an effective spin model, where magnetic moments, crystal field (CF) parameters, and exchange fields at 0 K are determined by first principles. Finite temperature magnetic…
We report on a study on a representative set of Fe$_{2}$P-based MnFePSi samples by means of $^{55}$Mn NMR in both zero and applied magnetic field. The first-order nature of the magnetic transition is demonstrated by truncated order…
SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult…
We develop a complete relativistic theory to describe the dynamics of electronic angular momentum including both spin (S) and orbital (L) contributions in magnetic systems. We start with the relativistic Dirac-Kohn-Sham Hamiltonian under…
The properties of quantum systems interacting with their environment, commonly called open quantum systems, can be strongly affected by this interaction. While this can lead to unwanted consequences, such as causing decoherence in qubits…
Perpendicular magnetic anisotropy (PMA) is a key property of magnetoresistive random access memory (MRAM). To increase areal density of MRAM it is important to find a way to enhance the PMA. Recently a strong enhancement of the PMA by…
Magnetic anisotropy plays an essential role in information technology applications of magnetic materials, providing a means to retain the long-term stability of a magnetic state in the presence of thermal fluctuations. Anisotropy consists…
We report a comprehensive small-angle neutron scattering~(SANS) study of Mn$_{1-x}$Fe$_{x}$Si at zero magnetic field. To delineate changes of magneto-crystalline anisotropies (MCAs) from effects due to defects and disorder, we recorded…
We present a new mechanism for a spin blockade effect associated with a change in the type of magnetic anisotropy over oxidation state in a single molecule transistor, by taking an example of an individual Eu$_{2}$(C$_{8}$H$_{8}$)$_{3}$…
Magnetic structures and the relationship between spin and charge-orbital orderings of an A-site ordered double-perovskite manganite SmBaMn2O6, an anticipated multiferroic material, were investigated by means of neutron diffraction. The spin…
The anisotropy of low energy (0$\sim$5eV) optical excitations in strongly correlated transition-metal oxides is closely related to the spin and orbital orderings. The recent successes of LDA+$U$ method in describing the magnetic and…
The magnetic anisotropy and exchange coupling between spins localized at the positions of 3d transition metal atoms forming two-dimensional metal-organic coordination networks (MOCNs) grown on the Au(111) metal surface are studied. In…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
Magnetic materials represent an essential ingredient for the contemporary industry. Apart from common material parameters such as magnetocrystalline anisotropy, coercivity, or saturation magnetization, magnetoelastic behavior is vital for…
The magnetic properties of two-dimensional altermagnets can be obtained from a square lattice Heisenberg model with antiferromagetic nearest neighbor interaction and two types of next-nearest neighbor interactions arranged in a checkerboard…
We compare GGA+U calculations with available experimental data and analyze the origin of magnetic anisotropies in MnF$_2$, FeF$_2$, CoF$_2$, and NiF$_2$. We confirm that the magnetic anisotropy of MnF$_2$ stems almost completely from the…
A point particle of small mass m moves in free fall through a background vacuum spacetime metric g_ab and creates a first-order metric perturbation h^1ret_ab that diverges at the particle. Elementary expressions are known for the singular…