相关论文: Magneto-structural correlations in doubly hydroxo-…
An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…
Two perovskite-derived materials, CaCu3Mn4O12 and CaCu3Ti4O12, have drawn much recent interest due to their magnetoresistive, dielectric, and magnetoelectronic characteristics. Here we present initial theoretical insights into each of these…
Magnetization dynamics, which determine the speed of magnetization switching and spin information propagation, play a central role in modern spintronics. Gaining its control will satisfy the different needs of various spintronic devices. In…
We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…
We present magnetotransport calculations for homogeneous two-dimensional electron systems including the Rashba spin-orbit interaction, which mixes the spin-eigenstates and leads to a modified fan-chart with crossing Landau levels. The…
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…
Recently using Scanning Josephson Tunneling Microscopy (SJTM) in the group of S\'eamus Davis a super-modulation of the superconducting order parameter induced by super-modulation of the distance $\delta$ between planar Cu and apical O was…
We investigated the magnetic properties of the system CuTe2O5 by susceptibility and electron spin resonance measurements. The anisotropy of the effective g-factors and the ESR linewidth indicates that the anticipated structural dimer does…
In this paper, we have focused on a comparison of the different magnetic properties of the three nano-Heusler Ru$_2$Mn$_X$ (X = Nb, Ta or V) compounds using the Blume-Capel Ising model. The Heusler structures are composed by different mixed…
Magnetic susceptibility and microscopic magnetic model of the mineral clinoclase Cu3(AsO4)(OH)3 are reported. This material can be well described as a combination of two nonequivalent spin dimers with the sizable magnetic couplings of J…
Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
A combined theoretical and experimental study of the natural Cu(2+)-mineral callaghanite is presented. Its crystal structure features well separated Cu$_2$(OH)$_6$ structural dimers with weakly bonded carbonate groups and water molecules in…
We investigate the properties of CuVOF$_4$(H$_2$O)$_6$$\cdot$H$_2$O, in which two different spin species, Cu(II) and V(IV), form antiferromagnetic spin-1/2 dimers with weak interdimer coupling provided via hydrogen bonding. Using…
A microscopic magnetic model for alpha-Cu2P2O7 is evaluated in a combined theoretical and experimental study. Despite a dominant intradimer coupling J1, sizable interdimer couplings enforce long-range magnetic ordering at T_N=27 K. The spin…
Structural, electronic and magnetic properties of polycrystalline La2-xCaxCoMnO6 (0 $\leq$ x $\leq$ 0.75) compounds are investigated by x-ray diffraction and magnetometry. All the samples have an orthorhombic structure and show a slight…
Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe$^+$ ion with linear coordination, actively…
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 use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single crystal NiS2 across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…