相关论文: Electronic structure and magnetic anisotropy for n…
Accurate density-functional based calculations have been performed on the Co_4(hmp)_4(CH_3OH)_4Cl_4 molecular magnet where hmp is deprotonated hydroxymethyl pyridine. In addition to the experimentally observed staggered geometry, we…
Magnetic properties of a tetrahedral "Ni_4" molecule are discussed in terms of the Heisenberg model, with magnetic anisotropy terms included, and on the basis of first-principle calculations within the density functional theory. It is shown…
We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of…
Electron spin resonance and magnetization data in magnetic fields up to 55 T of a novel multicenter paramagnetic molecular complex [L_2Ni_4(N_3)(O_2C Ada)_4](Cl O_4) are reported. In this compound, four Ni centers each having a spin S = 1…
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…
The electronic structure and magnetic properties of the 2H-NbS$_2$ compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane…
Neutron spectroscopy measurements have been performed on single crystals of the antiferromagnetic van der Waals compound NiPS$_3$. Linear spin wave theory using a Heisenberg Hamiltonian with single-ion anisotropies has been applied to…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
The van der Waals bonded transition metal phosphorous trichalcogenides FePS$_3$, NiPS$_3$ and MnPS$_3$ have recently attracted renewed attention due to the possibility of exfoliating them into their monolayers. Although the three compounds…
We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order…
A flop of electric polarization from $P$$\parallel$$c$ ($P_c$) to $P$$\parallel$$a$ ($P_a$) is observed in MnTiO$_3$ as a spin flop transition is triggered by a $c$-axis magnetic field, $H_{\|c}$=7 T. The critical magnetic field $H_{\|c}$…
We report our investigation of the electronic and magnetic excitations of Sr$_3$NiIrO$_6$ by resonant inelastic x-ray scattering at the Ir L$_3$ edge. The intra-$t_{2g}$ electronic transitions are analyzed using an atomic model, including…
Neutron inelastic scattering has been used to measure the magnetic excitations in powdered NiPS$_3$, a quasi-two dimensional antiferromagnet with spin $S = 1$ on a honeycomb lattice. The spectra show clear, dispersive magnons with a $\sim…
In this letter we describe the ground-state magnetic structure of the highly anisotropic helimagnet Cr$_{1/3}$NbS$_2$ in a magnetic field. A Heisenberg spin model with Dyzaloshinkii-Moriya interactions and magne- tocrystalline anisotropy…
The magnetic phase diagram and low-energy magnon excitations of structurally and magnetically chiral MnSb2O6 are reported. The specific heat and the static magnetization are investigated in magnetic fields up to 9 and 30 T, respectively,…
Small single crystals of Rb$_3$Ni$_2$(NO$_3$)$_7$ were obtained by crystallization from anhydrous nitric acid solution of rubidium nitrate and nickel nitrate hexahydrate. The basic elements of the crystal structure of this new compound are…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
We study the behavior of the magnetization and the magnetic susceptibility of molecular magnets with complex bridging structure. Our computations are based on a post-Hartree-Fock method accounting for the intricate network of interatomic…
We report experimental results of the static magnetization, ESR and NMR spectroscopic measurements of the Ni-hybrid compound NiCl$_3$C$_6$H$_5$CH$_2$CH$_2$NH$_3$. In this material NiCl$_3$ octahedra are structurally arranged in chains along…
We present a comprehensive investigation of structural, magnetic and transport properties of Ni$_2$FeAl Heusler alloy nanoparticles (NPs) synthesized via template-less chemical route. The NPs exhibit high saturation magnetization of 3.02…