Related papers: Smooth Overlap of Spin Orientations: Machine Learn…
Multiple-$Q$ magnetic states, such as a skyrmion crystal, become a source of unusual transport phenomena and dynamics. Recent theoretical and experimental studies clarify that such multiple-$Q$ states ubiquitously appear under different…
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
Spin-memory loss (SML) of electrons traversing ferromagnetic-metal/heavy-metal (FM/HM), FM/normal-metal (FM/NM) and HM/NM interfaces is a fundamental phenomenon that must be invoked to explain consistently large number of spintronic…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We develop a comprehensive description of static and dynamic spin-transfer torque at interfaces between a normal metal and a magnetic material. Specific examples of the latter include ferromagnets, collinear and noncollinear…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
Using an effective Hamiltonian including the Zeeman and internal interactions, we describe the quantum theory of magnetization dynamics when the spin system evolves non-adiabatically and out of equilibrium. The Lewis-Riesenfeld dynamical…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…
Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We report on a study of the electronic and magnetic properties of the triangular antiferromagnetic $\{Cu_3\}$ single-molecule magnet, based on spin density functional theory. Our calculations show that the low-energy magnetic properties are…
We propose cotunneling as the microscopic mechanism that makes possible inelastic electron spectroscopy of magnetic atoms in surfaces for a wide range of systems, including single magnetic adatoms, molecules and molecular stacks. We…
Spinodal metamaterials, with architectures inspired by natural phase-separation processes, have presented a significant alternative to periodic and symmetric morphologies when designing mechanical metamaterials with extreme performance.…