Related papers: Electronic band structure and exchange coupling co…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
We have studied the spin and exchange coupling of Ti atoms on a Cu$_2$N/Cu(100) surface using density functional theory. We find that individual Ti have a spin of 1.0 (i.e., 2 Bohr Magneton) on the Cu$_2$N/Cu(100) surface instead of…
Calculations for spin-phonon coupling constants in CuGeO3 are presented, applying fourth order superexchange perturbation theory to an extended Hubbard model. In our treatment, the intermediate oxygen ligand states are described by…
The strong corrugation of the V4O9 layer in the spin gap system CaV4O9 is examined for its impact on the exchange coupling constants between the spin 1/2 V ions. Local spin density (LSD) calculations show that the V spin occupies a…
The compounds A$_2$Cu$_3$O(SO$_4$)$_3$ (A=Na, K) are characterized by copper hexamers which are weakly coupled to realize antiferromagnetic order below TN=3 K. They constitute novel quantum spin systems with S=1 triplet ground-states. We…
CeRh6Ge4 is a cerium-based ferromagnetic material exhibiting a quantum critical behavior under pressure. We derive effective exchange interactions, using the framework of density functional theory combined with dynamical mean-field theory.…
CrX$_3$ (X = Cl, Br, I) have the same crystal structure and Hamiltonian but different ligand spin-orbit coupling (SOC) constant $\lambda_X$, providing excellent material platform exploring for exotic two-dimensional (2D) spin orders. Their…
We observed in superconducting (Tl,Rb)2Fe4Se5 spin-wave branches that span an energy range from 6.5 to 209 meV. Spin dynamics are successfully described by a Heisenberg localized spin model whose dominant in-plane interactions include only…
We present the evolution of the electronic structure of CrSBr from its antiferromagnetic ground state to the paramagnetic phase above T_N=132 K, in both experiment and theory. Low temperature angle-resolved photoemission spectroscopy…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
We investigate pairwise correlation properties of the ground state (GS) of finite antiferromagnetic (AFM) spin chains described by the Heisenberg model. The exchange coupling is restricted to nearest neighbor spins, and is constant $J_0$…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
We use Ru $L_3$-edge (2838.5 eV) resonant inelastic x-ray scattering (RIXS) to quantify the electronic structure of Ca$_2$RuO$_4$, a layered $4d$-electron compound that exhibits a correlation-driven metal-insulator transition and…
We study double-exchange models with itinerant t2g electrons in spinel and pyrochlore crystals. In both cases the localized spins form a network of corner-sharing tetrahedra. We show that the strong directional dependence of t2g orbitals…
The electronic structure of spinel-type Cu_(1-x)Ni_xRh_2S_4 (x = 0.0, 0.1, 0.3, 0.5, 1.0) and CuRh_2Se_4 compounds has been studied by means of X-ray photoelectron and fluorescent spectroscopy. Cu L_3, Ni L_3, S L_(2,3) and Se M_(2,3) X-ray…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
Electronic band structure calculations using the augmented spherical wave method have been performed for CuCrO2. For this antiferromagnetic (T_N = 24 K) semiconductor crystallizing in the delafossite structure, it is found that the valence…
Higher order quantum effects on the magnetic phase diagram induced by four-spin ring exchange on plaquettes are investigated for a two-dimensional quantum antiferromagnet with S=1/2. Spatial anisotropy and frustration are allowed for. Using…
We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2.H2O, a model compound to investigate exchange couplings supported by…
To compare the superconductivity in strongly correlated electron systems with the antiferromagnetic fluctuations in the copper oxides and with the ferromagnetic fluctuations in Sr_2RuO_4 a t-J-I model is proposed. The antiferromagnetic…