Related papers: Electronic band structure and exchange coupling co…
SrCr$_2$As$_2$ is an itinerant antiferromagnet in the same structural family as the SrFe$_2$As$_2$ high-temperature superconductors. We report our calculations of exchange-coupling parameters $J_{ij}$ for SrCr$_2$As$_2$ using a static…
Spin-1/2 Heisenberg antiferromagnets Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$ with distorted triangular-lattice structures are studied by means of electron spin resonance spectroscopy in magnetic fields up to the saturation field and above. In the…
A detailed study of poly- and single crystalline samples of the normal spinel HgCr2S4 is reported. The structural refinement reveals enhanced values of the atomic displacements suggesting closeness to a structural instability.…
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…
The antiferromagnetism in transition metal compounds is mostly mediated by the bridging anions through a so-called superexchange mechanism. However, in materials like normal spinels $AB_2X_4$ with local moments only at the $A$ site, such an…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
Data from susceptibility measurements on Sr_2CuO_3 are compared with recent theoretical predictions for the magnetic susceptibility of the antiferromagnetic spin-1/2 Heisenberg chain. The experimental data fully confirms the theoretical…
Although correlated electronic-structure calculations explain very well the normal state of Sr$_2$RuO$_4$, its superconducting symmetry is still unknown. Here we construct the spin and charge fluctuation pairing interactions based on its…
We consider the square lattice Heisenberg antiferromagnet with plaquette ring exchange and a finite interlayer coupling leading to a consistent description of the spin-wave excitation spectrum in La2CuO4. The values of the in-plane exchange…
Spin-mechanical coupling is vital in diverse fields including spintronics, sensing and quantum transduction. Two-dimensional (2D) magnetic materials provide a unique platform for investigating spin-mechanical coupling, attributed to their…
Based on density functional theory band structure calculations, quantum Monte-Carlo simulations, and high-field magnetization measurements, we address the microscopic magnetic model of BaAg2Cu[VO4]2 that was recently proposed as a spin-1/2…
The spin dynamic of the metallic A-type antiferromagnetic manganites is studied. An effective nearest-neighbour Heisenberg spin wave dispersion is derived from the double exchange model taking into account the superexchange interaction…
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a…
$^{75}$As NMR measurements were performed on a polycrystalline sample of spin-1/2 alternating-spin-chain Heisenberg antiferromagnet AgVOAsO$_4$. Temperature-dependent NMR shift $K(T)$, which is a direct measure of the intrinsic spin…
We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. Nature 598, 287-292 (2021) originates from a superexchange mechanism. This process,…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…
Spin-phonon coupling and magnetodielectric effects of ZnCr2Se4 were investigated by means of infrared (IR) spectroscopy as a function of temperature and magnetic field. ZnCr2Se4 is dominated by ferromagnetic exchange but undergoes…
The temperature dependence of eigenfrequencies and intensities of the IR active modes has been investigated for the antiferromagnetic chromium spinel compounds CdCr2O4, ZnCr2O4, ZnCr2S4, ZnCr2Se4, and HgCr2S4 by IR spectroscopy for…