Related papers: Magnetic ground state of supported monatomic Fe ch…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
To calculate the magnetic ground state of nanoparticles we present a self-consistent first principles method in terms of a fully relativistic embedded cluster multiple scattering Green's function technique. Based on the derivatives of the…
We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…
We predict an unconventional magnetic ground state in A$_y$Fe$_{1.6}$Se$_2$ with $\sqrt{5}\times\sqrt{5}$ Fe-vacancy superstructure under hydraulic external pressure based on first-principles simulations. While the Fe-vacancy ordering…
FeGe in the B20 phase is an experimentally well-studied prototypical chiral magnet exhibiting helical spirals, skyrmion lattices and individual skyrmions with a robust length of 70~nm. While the helical spiral ground state can be verified…
We study the magnetic properties of Fe_1+y Te, a parent compound of the iron-based high-temperature superconductors. Motivated by recent neutron scattering experiments, we show that a spin-1 exchange model, supplemented by a single-ion spin…
Identifying and characterizing systems with coupled and competing interactions is central to the development of physical models that can accurately describe and predict emergent behavior in condensed matter systems. This work demonstrates…
We systematically study the pristine and doped chromium arsenide (CrAs) in six different crystal structures to investigate the structural, magnetic, and optical properties for real applications by first-principles calculations. First, we…
Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit N\'eel and stripe magnetic order,…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
We study the delta-chain with spin-$1$ on basal sites and spin-$\frac{1}{2}$ on apical sites. The Heisenberg interaction between neighbor basal spins is antiferromagnetic (AF) and the interaction between basal and apical spins is…
We present combined spin model and first principles electronic structure calculations to study the weak ferromagnetism in bulk Mn$_3$Z (Z=Sn, Ge, Ga) compounds. The spin model parameters were determined from a spin-cluster expansion…
Large spin systems can exhibit unconventional types of magnetic ordering different from the ferromagnetic or N\'eel-like antiferromagnetic order commonly found in spin 1/2 systems. Spin-nematic phases, for instance, do not break…
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…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
A recent article [Phys. Rev. X 15, 011047 (2025)] utilizes group-equivariant convolutional neural networks to study the ground state of the kagome Heisenberg antiferromagnet. On the largest finite-size cluster studied to date ($N=108$), the…
A Heisenberg model over the square lattice recently introduced by Si and Abrahams to describe local-moment magnetism in the new class of Fe-As high-Tc superconductors is analyzed in the classical limit and on a small cluster by exact…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…