Related papers: Benchmarking First-Principles Approaches for Extra…
We investigate the far-from-equilibrium nature of magnetic anisotropy and exchange interactions between molecular magnets embedded in a tunnel junction. By mapping to an effective spin model, these magnetic interactions can be divided into…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
Exchange interactions up to fourth nearest neighbor are shown within a classical local-moment Heisenberg approach to be important to model inelastic neutron scattering data on the fcc kagome antiferromagnet IrMn$_3$. Spin wave frequencies…
Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of…
We present a detailed first principles study of Fe-pnictides with particular emphasis on competing magnetic interactions, structural phase transition, giant magneto-elastic coupling and its effect on phonons. The exchange interactions…
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…
We present a systematic study of higher-order exchange interactions beyond the pair-wise Heisenberg exchange in transition-metal trilayers based on density functional theory calculations. We show that these terms can play an important role…
The exfoliation of layered magnetic materials generates atomically thin flakes characterized by an ultrahigh surface sensitivity, which makes their magnetic properties tunable via external stimuli, such as electrostatic gating and proximity…
We present a first-principles investigation of magnetic exchange interactions and critical behavior in (111)-oriented (LaMnO$_3$)$_{2n}$|(SrMnO$_3$)$_n$ superlattices for $n=2,4,6$. For all superlattices under investigation, we find robust…
The Ising approximation of the Heisenberg model in a strong magnetic field, with two-, and three-spin exchange interactions are studied on a Husimi lattice. This model can be considered as an approximation of the third layer of 3He absorbed…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
Applying the local density approximation (LDA) and dynamical mean field theory (DMFT) to paramagnetic $\alpha $-iron, we revisit a problem of theoretical description of its magnetic properties. The analysis of local magnetic susceptibility…
Altermagnets (AM) are a recently introduced type of magnets, with no net magnetization like antiferromagnets, but displaying a non-relativistic Zeeman splitting in reciprocal space like ferromagnets. One of the lately discussed models to…
The Dzyaloshinskii-Moriya (DM) interaction, as well as symmetric anisotropic exchange, are important ingredients for stabilizing topologically non-trivial magnetic textures, such as, e.g., skyrmions, merons and hopfions. These types of…
Using ab initio wave-function-based calculations, we provide valuable insights with regard to the magnetic exchange in 5$d$ and 4$d$ oxides with face-sharing ligand octahedra, BaIrO$_3$ and BaRhO$_3$. Surprisingly strong antiferromagnetic…
Conventional superexchange rules predict ferromagnetic exchange interaction between Ni(II) and M (M=Mo(V), W(V), Nb(IV)). Recent experiments show that in some systems this superexchange is antiferromagnetic. To understand this feature, in…
Magnetic exchange interactions (MEIs) in kagome magnets exhibit rich features due to the interplay of charge, spin, orbital and lattice degrees of freedom, giving rise to a variety of exotic quantum states. Through first-principles…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
The size of micromagnetic structures, such as domain walls or vortices, is comparable to the exchange length of the ferromagnet. Both, the exchange length of the stray field $l_s$ and the magnetocrystalline exchange length $l_k$ are…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…