Related papers: Long-range magnetic order and spin-lattice couplin…
The insulating iron compounds Eu$_2$SrFe$_2$O$_6$ and Sr$_3$Fe$_2$O$_4$Cl$_2$ have high-temperature antiferromagnetic (AF) order despite their different layered structures. Here we carry out density functional calculations and Monte Carlo…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
We report a first-principles study of the magnetic properties, site disorder and magneto-structural coupling in multiferroic gallium ferrite (GFO) using local spin density approximation (LSDA+U) of density functional theory. The…
We study theoretically low-temperature phases of a recently synthesized compound Sr$_2$CoO$_3$F under pressure. The analysis combining LDA+DMFT and a strong-coupling effective model points to the existence of not only normal paramagnetic…
The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…
The evolution of the antiferromagnetic order parameter in CeFeAsO_{1-x}F_{x} as a function of the fluorine content x was investigated primarily via zero-field muon-spin spectroscopy. The long-range magnetic order observed in the undoped…
We argue for a recently observed puzzling multiferroic behavior in s=1/2 1D chain cuprate LiCu2O2 with edge-shared arrangement of CuO4 plaquettes and incommensurate spiral spin ordering can be consistently explained if one takes into…
The ferromagnetic (FM) nature of the metallic LaCo$_2$P$_2$ was investigated with the positive muon spin rotation, relaxation and resonance ($\mu^+$SR) technique. Transverse and zero field $\mu^+$SR measurements revealed that the compound…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
The strategy of breaking antiferromagnetic (AFM) ground state in alpha-Fe2O3 by doping non-magnetic Sc3+ ions at the Fe3+ sites has been used in Fe2-xScxO3 system (x = 0.2-1.0). The material has been stabilized in single-phase (rhombohedral…
The (three-dimensional) pyrochlore lattice antiferromagnet with Heisenberg spins of large spin length $S$ is a highly frustrated model with an macroscopic degeneracy of classical ground states. The zero-point energy of (harmonic order) spin…
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…
Magnetic structures and the relationship between spin and charge-orbital orderings of an A-site ordered double-perovskite manganite SmBaMn2O6, an anticipated multiferroic material, were investigated by means of neutron diffraction. The spin…
We report density functional calculations addressing the electronic structure and magnetic properties of delafossite PdCrO2. We find substantial magnetic interactions in the c-axis direction as well as beyond first nearest neighbors…
The complexity of the antiferromagnetic orders observed in the honeycomb iridates is a double-edged sword in the search for a quantum spin-liquid ground state: both attesting that the magnetic interactions provide many of the necessary…
Magnetic order and the underlying magnetic model of the multiferroic pyroxene NaFeGe2O6 are systematically investigated by neutron powder diffraction, thermodynamic measurements, density-functional bandstructure calculations, and…
Two-dimensional magnetic materials attract a lot of attention since they potentially exhibit new magnetic properties due to, e.g., strongly enhanced spin fluctuations. However, the suppression of the long-range magnetic order in two…
The spin-dependent Falicov-Kimball model (FKM) is studied on a triangular lattice using numerical diagonalization technique and Monte-Carlo simulation algorithm. Magnetic properties have been explored for different values of parameters:…
The spin order in cubic perovskite SrFeO3 and BaFeO3 under high pressure is studied by density functional theory (DFT) calculation with local spin density approximation plus Hubbard U (LSDA+U). At ambient pressure, A-type and G-type helical…
Coupling between spin and lattice degrees of freedom are important in geometrically frustrated magnets where they can lead to degeneracy lifting and novel orders. We show that moderate spin-lattice couplings in triangular and Kagome…