相关论文: First-principles approach to Non-Collinear Magneti…
In a many-spin approach that takes account of the internal structure, microscopic interactions and single-site anisotropies, we investigate the effect of spin non-collinearities induced by the boundary and surface anisotropy on the…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Spin-polarized electron transport driven by inhomogeneous magnetic dynamics is discussed in the limit of a large exchange coupling. Electron spins rigidly following the time-dependent magnetic profile experience spin-dependent fictitious…
We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
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…
The fluctuations of the magnetic order parameter, or longitudinal spin excitations, are investigated theoretically in the ferromagnetic Fe and Ni as well as in the antiferromagnetic phase of the pnictide superconductor FeSe. The charge and…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
Based on standard perturbation theory, we present a full quantum derivation of the formula for the orbital magnetization in periodic systems. The derivation is generally valid for insulators with or without a Chern number, for metals at…
The spin structure of wave functions is reflected in the magnetic structure of the one-particle density matrix. Indeed, for single determinants we can use either one to determine the other. In this work we discuss how one can simply examine…
We clarify the macroscopic symmetry and microscopic model-parameter conditions for emergence of spin-split electronic band structure in collinear antiferromagnets without atomic spin-orbit coupling. By using the microscopic multipole…
We calculate analytically the spin-orbital decomposition of the angular momentum using completely non-paraxial fields that have certain degree of linkage of electric and magnetic lines. The split of the angular momentum into spin-orbital…
A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which…
Nonlinear spin systems exhibit rich and exotic dynamical phenomena, offering promising applications ranging from spin masers and time crystals to precision measurement. Recent theoretical work [T. Wang et al., Commun. Phys. 8, 41 (2025)]…
We present the magnetic structure of the itinerant monoarsenide, FeAs, with the B31 structure. Powder neutron diffraction confirms incommensurate modulated magnetism with wavevector $\mathbf{q} = (0.395\pm0.001)\mathbf{c}^*$ at 4 K, but…
We extend the recently-developed theory of bulk orbital magnetization to finite electric fields, and use it to calculate the orbital magnetoelectric response of periodic insulators. Working in the independent-particle framework, we find…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…