Published in European Journal of Physics
We investigate the question discussed in the literature as to whether the magnetic field can perform work using two models that describe interacting magnetic dipoles. In the first model, the dipoles are realized by rigidly rotating charge clouds, whereas in the second model, one of the two dipoles is described by a real macroscopic spin density. Th...
Published in European Journal of Physics
According to the Maxwell equations in its standard form the sources of the magnetic field are electric currents. But modern physics has discovered that another source of the magnetic field of, say, ferromagnets is the spin of unpaired electrons. This source can be described by a spin density σ (r, t) that should appear in Maxwell’s equations. One r...
The new heterometallic compounds, [{Cu(pn)2}2Ni(NCS)6]n·2nH2O (1), [{CuII(trien)}2Ni(NCS)6CuI(NCS)]n (2) and [Cu(tren)(NCS)]4[Ni(NCS)6] (3) (pn = 1,2-diaminopropane, trien = triethylenetetramine and tren = tris(2-aminoethylo)amine), were obtained and characterized by X-ray analysis, IR spectra, XAS and magnetic measurements. Compounds 1, 2 and 3 sh...
Published in Journal of Structural Chemistry
AbstractA new scheme is presented for obtaining a pure spin state for the one-determinant wave function built on Hartree–Fock or Kohn–Sham orbitals. In this scheme, the unrestricted determinant is expanded in restricted determinants constructed in the basis set of spin-paired orbitals. Using spin projection, one can determine spin density component...
A new crystallographic method is proposed in order to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. This atomic orbital model is applied to the YTiO 3 perovskite crystal, where orbital ordering has previously been observed by several techniques: X-ray diffraction, polarized neutron diffraction and...
Published in Molecules (Basel, Switzerland)
Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have appeared on the electron spin density subtleties thus far. A systematic full topological analysis of this function is lacking, seemingly in contrast to the blossoming in the last 20 years of many...
Published in Journal of Structural Chemistry
AbstractPrimary NKα, OKα, and CKα spectra of single crystals of carbamide, sodium nitrite, sodium nitrate, and ammonium nitrate are recorded by electron probe microanalysis. The spectra of nitrogen in nitrites and nitrates exhibit a structure of resonance levels in the low-energy part of the conduction band. Nitrogen K-edge absorption coefficients ...
Published in IUCrJ
Polarized neutron diffraction is used to study in depth the magnetic properties of the heterometallic compound [NH2(CH3)2][FeIIIFeII(HCOO)6] and give insight into its magnetic behaviour, addressing open questions that will contribute to a better understanding of this attention-grabbing material and other related ones. Previous results revealed that...
The local magnetic structure in the [Fe (Tp)(CN) ] building block was investigated by combining paramagnetic Nuclear Magnetic Resonance (pNMR) spectroscopy and polarized neutron diffraction (PND) with first-principle calculations. The use of the pNMR and PND experimental techniques revealed the extension of spin-density from the metal to the ligand...
Published in IUCrJ
The present work reports on the charge and spin density modelling of YTiO3 in its ferromagnetic state (T C = 27 K). Accurate polarized neutron diffraction and high-resolution X-ray diffraction (XRD) experiments were carried out on a single crystal at the ORPHÉE reactor (LLB) and SPRING8 synchrotron source. The experimental data are modelled by the ...
