Related papers: First-Principles Calculations of Hyperfine Interac…
Hybrid organic-inorganic perovskites are famous for the diversity of their chemical compositions, phases and phase transitions, and associated physical properties. We use a combination of experimental and computational techniques to reveal…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
The magneto-structural correlations of superexchange-coupled doubly hydroxo-bridged Cu(II)-dimers have been investigated. To this end, an analytical approach has been applied to [Cu2(OH)2F4]2- model complexes. This approach supplies an…
We present a joint experimental and theoretical characterization of the magnetic properties of coordination clusters with an antiferromagnetic core of four magnetic ions. Two different compounds are analyzed, with Co and Mn ions in the…
The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin exchange interactions in CuO are neither fully one-dimensional…
We investigate the structural, magnetic and spin-state transitions, and magnetocaloric properties of Sr$_{2-x}$La$_x$CoNbO$_6$ ($x=$ 0--1) double perovskites. The structural transition from tetragonal to monoclinic phase at $x$ $\geqslant$…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
Understanding (and controlling) hyperfine interactions in semiconductor nanostructures is important for fundamental studies of material properties as well as for quantum information processing with electron, hole, and nuclear-spin states.…
We investigated electron-nuclear spin entanglement in the paramagnetic ground state of the Ho-based cubic compound HoCo2Zn20. From analyses of magnetization and specific heat data, we determined the cubic crystalline electric field (CEF)…
We report the structural, magnetic and thermodynamic properties of the double perovskite compound La2CuIrO6 from X-ray, neutron diffraction, neutron depolarization, dc magnetization, ac susceptibility, specific heat, muon-spin-relaxation…
Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. We discuss one such example,…
We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying $\pi$ magnetism. Our prototype structures include both benzenoid ([$n$]triangulenes and a…
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…
Band calculations on HgBa$_2$CuO$_4$ and La$_{(2-x)}$Sr$_x$CuO$_4$ with phonon and spin-waves within the CuO planes show that partial gaps are created at various energies depending on wavelengths. Spin and phonon gaps appear at different…
We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of Density-Functional…
We investigated low energy nuclear spin excitations in the layered compound CoCl$_2$ by high resolution back-scattering neutron spectroscopy. We detected inelastic peaks at $E = 1.34 \pm 0.03$ $\mu$eV on both energy loss and energy sides of…
The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational results indicate that the Co2+ ion is in a high-spin state and…
The hyperfine effect in muon capture rate is analyzed with taking into account of the second-order terms in 1/M in the non-relativistic Hamiltonian. It is shown that in the situation of the dominance of the squared first-order terms the…
The relativistic coupled-cluster theory has been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants for the stable isotopes $^{45}$Sc and $^{89}$Y. The role of electron correlation is found to be…
Neutron scattering studies and measurements of the dielectric susceptibility and ferroelectric polarization P have been carried out in various magnetic fields H for single-crystal samples of the multiferroic system LiVCuO4 with quasi…