Related papers: Electronic structure of the molecule based magnet …

In this paper, we report on the magnetic properties of Ba2CoS3, a spin-chain compound recently found to be the first Co2+ containing one-dimensional sulphide to show metallic-like conductivity and negative magnetoresistance. We carried out…

The magnetic properties of polycrystalline samples of Ba3Cu3In4O12 (In-334) and Ba3Cu3Sc4O12 (Sc-334) are reported. Both 334 phases have a structure derived from perovskite, with CuO4 squares interconnected to form half-twist ladders along…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

We investigate electronic and magnetic structures of the Mn chains supported on the CuN surface using first-principle LSDA and LDA+U calculations. The isotropic exchange integrals and anisotropic Dzyaloshinskii-Moriya interactions between…

In a recent paper by Schmitt et al. (arXiv:1402.1091), signs of two exchange interactions of one-dimensional alternating chains in distorted honeycomb systems of Na3Cu2SbO6 and Na2Cu2TeO6 are argued by theoretical calculations. Although the…

The macroscopic magnetic characterization of the Mn(II) - nitronyl nitroxide free radical chain (Mn(hfac)2(R)-3MLNN) evidenced its transition from a 1-dimensional behavior of ferrimagnetic chains to a 3-dimensional ferromagnetic long range…

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states which are sensitive to the single-ion-anisotropy (SIA) energy ($D$), and intrachain ($J_{0}$) and interchain ($J'_{i}$) exchange energy…

The S=1/2 Heisenberg chain with bond alternation and randomness of antiferromagnetic (AFM) and ferromagnetic (FM) interactions is investigated by quantum Monte Carlo simulations of loop/cluster algorithm. Our results have shown interesting…

Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…

We investigate the bulk magnetic, electron paramagnetic resonance, and magneto-optical properties of {Ni4Mo12}, a magnetic molecule with antiferromagnetically coupled tetrahedral {Ni4Mo12} in a diamagnetic molybdenum matrix. The…

Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find…

We document the coexistence of ferro- and anti-ferromagnetism in pyrochlore $\rm Yb_2Ti_2O_7$ using three neutron scattering techniques on stoichiometric crystals: elastic neutron scattering shows a canted ferromagnetic ground state,…

The magnetic properties of the two isostructural molecule-based magnets, Ni(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 1, [thiourea = SC(NH$_2$)$_2$] and Co(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 3/2, are characterised using several techniques in order…

We study the triangular antiferromagnet Cu$_3$ in external electric fields, using symmetry group arguments and a Hubbard model approach. We identify a spin-electric coupling caused by an interplay between spin exchange, spin-orbit…

The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

By using first-principles electronic structure calculations, we have studied the magnetic interactions in a proposed BaZn$_2$P$_2$-based diluted magnetic semiconductor (DMS). For a typical compound Ba(Zn$_{0.944}$Mn$_{0.056}$)$_2$P$_2$ with…

Spin-1/2 Heisenberg antiferromagnetic frustrated spin chain systems display exotic ground states with unconventional excitations and distinct quantum phase transitions as the ratio of next-nearest-neighbor to nearest-neighbor coupling is…

This paper reports our Monte Carlo (MC) studies aiming to explain the experimentally observed paramagnetic molecule induced antiferromagnetic coupling between the ferromagnetic (FM) electrodes. Recently developed magnetic tunnel junction…

The ground-state spin arrangement and the bipartite entanglement within Cu$^{2+}$-Cu$^{2+}$ dimers across the magnetization process of the 4f-3d heterometallic coordination polymer [{Dy(hfac)$_2$(CH$_3$OH)}$_2${Cu(dmg)(Hdmg)}$_2$]$_n$…