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Magnetization and neutron diffraction measurements indicate long-range antiferromagnetic ordering below TN=4 K in the 2D, S=1/2 Heisenberg antiferromagnet K2V3O8. The ordered state exhibits ``weak ferromagnetism'' and novel, field-induced…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…
Using a point-charge calculation of the electrostatic crystal field, we determine the non-degenerate orbital ground state of the ferromagnetic Mott insulator YTiO3, which is found to agree perfectly with experiment. Based on the orbital…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We present a numerical study of the magnetic structure of nanostructured iron fluoride, using the Monte-Carlo-Metropolis simulated annealing technique and a classical Heisenberg Hamiltonian with a superexchange angle dependence. The…
We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
We have investigated temperature-dependent electronic structures of Na2IrO3 to unravel its insulating nature. Employing the combined scheme of the density-functional theory (DFT) and the dynamical mean-field theory (DMFT), we have shown…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu(py)$_2$Br$_2$ (CPB). Our measurements were performed over a wide…
We study how spin and orbital effects influence the capability of promoting Dzyaloshinskii-Moriya (DM) interaction by studying the two magnetic polar materials, Cu(IO3)2 (S = 1/2 with orbital contribution) and Mn(IO3)2 (S = 5/2 with…
We investigate the dynamical properties of ${\rm Na_2IrO_3}$. For five effective models proposed for ${\rm Na_2IrO_3}$, we numerically calculate dynamical structure factors (DSFs) with an exact diagonalization method. An effective model…
We investigate the effect of the experimentally observed Jahn-Teller distortion of the oxygen octahedra in LaTiO3 on the magnetic exchange. We present a localized model for the effective hopping between nearest-neighbor Ti ions and the…
Molecular nanomagnets are systems with a vast phenomenology and are very promising for a variety of technological applications, most notably spintronics and quantum information. Their low-energy spectrum and magnetic properties can be…
The recently discovered three-dimensional hyperhoneycomb iridate, $\beta$-Li$_2$IrO$_3$, has raised hopes for the realization of dominant Kitaev interaction between spin-orbit entangled local moments due to its near-ideal lattice structure.…
In the search for quantum spin liquids, candidate materials for the Kitaev model and its extensions have been intensively explored during the past decade, as the models realize the exact quantum spin liquids in the ground state. Thus far,…
The magnetic structures and spin dynamics of Na$_{2}$Co$_{2}$TeO$_{6}$ and Na$_{2}$Ni$_{2}$TeO$_{6}$ are investigated by means of elastic and inelastic neutron scattering measurements and the results are discussed in the context of a…