Search results for "Crystal field theory"

Study of the thermochromic phase transition in CuMo1−xWxO4 solid solutions at the W L3-edge by resonant X-ray emission spectroscopy

2021

Abstract Polycrystalline CuMo 1 − x W x O 4 solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L 3 -edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase transition as a function of sample composition and temperature. The experimental results were interpreted using ab initio calculations. The crystal-field splitting parameter Δ for the 5d(W)-states was obtained from the analysis of the RXES plane and was used to evaluate the coordination of tungsten atoms. Temperature-dependent RXES measurements were successfully employed to determine the hysteretic behaviour of the structural phase transition between t…

Electron Spin Resonance study of charge trapping in α-ZnMoO4 single crystal scintillator

2015

The origin and properties of electron and hole traps simultaneously appearing in a-ZnMoO4 scintillator after X-ray irradiation at low temperatures (T < 35 K) were studied by Electron Spin Resonance (ESR). ESR spectrum of the electron type trap shows pronounced superhyperfine structure due to the interaction of electron spin with nuclear magnetic moments of 95,97Mo and 67Zn lattice nuclei. Considering the nearly tetragonal symmetry of the center this allows us to identify the electron trap as an electron self-trapped at the (Mo(1)O4) 2 complex. Nearly 60% reduction of the spin–orbit coupling at the Mo(1) ion is caused by the overlap of the Mo and ligand oxygen orbitals indicating an essentia…

An algorithm based in Ewald's method to calculate lattice sums in the framework of crystal field theory

1992

A simple procedure to help calculate the electrostatic potential at any point inside an ionic crystal is proposed and tested. The rationale for the mathematical algorithm to calculate lattice sums is based on Ewald's technique. The method is discussed with regard to the dimensions and shape of the crystal lattice. Electrostatic potential for NaCl and MgO type structures are obtained and compared with the values calculated by means of Ewald's method

Crystal Fields in PrX3 (X=In, Tl, Pb, Sn) Intermetallic Compounds with Cu3Au Structure

1977

We have determined the crystal field splittings of Pr3+ in PrIn3, PrTl3, PrPb3, and PrSn3 by inelastic neutron scattering. The values of the deduced crystal field parameters are found to depend strongly on the constituent X, though all systems have nonmagnetic ground-states. The line widths in the different systems are compared.

Crystal field splitting of some rare earth intermetallic compounds with Cu3Au structure

1980

Inelastic neutron scattering studies were performed in the paramagnetic phases of several rare earth compounds that crystallize in the cubic Cu3Au structure: ErPb3, ErTl3, ErIn3, HoPb3, HoTl3, HoIn3, PrSn3, PrPb3, PrTl3, PrIn3, CeIn3, La1−c Pr c Tl3, and Pr(In0.5Tl0.5)3. The energies, widths and intensities of the crystal field excitations are determined and discussed in terms of interactions between the rare earth ions. Variations of the crystal field parameters are observed across the series.

Crystal field calculations of energy levels of the Ni2+ ions in MgO

2013

Abstract The electronic energy levels of six-fold coordinated Ni 2+ ion in magnesium oxide MgO were calculated using the exchange charge model of crystal field theory. The calculated energetic positions of the Ni 2+ levels match well the experimental spectrum. Inclusion of the spin-orbit (SO) interaction is compulsory to account for the first excited 3 T 2g state fine structure; however, it does not explain why out of four levels arising from the 3 T 2g state, only two are seen in the experimental spectra. One possible explanation to this fact can be advanced by invoking the Jahn–Teller effect.

Lanthanoid single-ion magnets based on polyoxometalates with a 5-fold symmetry: The series [LnP5W30O110]12– (Ln3+ = Tb, Dy, Ho, Er, Tm, and Yb)

2012

A robust, stable and processable family of mononuclear lanthanoid complexes based on polyoxometalates (POMs) that exhibit single-molecule magnetic behavior is described here. Preyssler polyanions of general formula [LnP 5W 30O 110] 12- (Ln 3+ = Tb, Dy, Ho, Er, Tm, and Yb) have been characterized with static and dynamic magnetic measurements and heat capacity experiments. For the Dy and Ho derivatives, slow relaxation of the magnetization has been found. A simple interpretation of these properties is achieved by using crystal field theory. © 2012 American Chemical Society.

Magnetic properties of the layered lanthanide hydroxide series Y(x)Dy(8-x)(OH)20Cl4·6H2O: from single ion magnets to 2D and 3D interaction effects.

2015

The magnetic properties of layered dysprosium hydroxides, both diluted in the diamagnetic yttrium analogous matrix (LYH:0.04Dy), and intercalated with 2,6-naphthalene dicarboxylate anions (LDyH-2,6-NDC), were studied and compared with the recently reported undiluted compound (LDyH = Dy8(OH)20Cl4·6H2O). The Y diluted compound reveals a single-molecule magnet (SMM) behavior of single Dy ions, with two distinct slow relaxation processes of the magnetization at low temperatures associated with the two main types of Dy sites, 8- and 9-fold coordinated. Only one relaxation process is observed in both undiluted LDyH and intercalated compounds as a consequence of dominant ferromagnetic Dy-Dy intera…

Mononuclear Lanthanide Complexes: Use of the Crystal Field Theory to Design Single-Ion Magnets and Spin Qubits

2015

Electronic Shell Structure and the Crystal Field Splitting in Simple Metals Clusters

1991

An upper limit for the number of atoms in metal clusters capable of exhibiting electronic shell structure has been estimated by comparing the energy difference between the highest occupied and the lowest unoccupied state with the crystal field splitting. The former is obtained by solving the Schrodinger equation for a spherical potential well with hard walls while the latter is obtained from the band structure of the solid. The results indicate that shell structures may persist in clusters containing as many as a million atoms.