Search results for "Magnetic moment"
showing 10 items of 403 documents
The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.
2012
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been care…
Full Tunability of Strain along the fcc-bcc Bain Path in Epitaxial Films and Consequences for Magnetic Properties
2009
Strained coherent film growth is commonly either limited to ultrathin films or low strains. Here, we present an approach to achieve high strains in thicker films, by using materials with inherent structural instabilities. As an example, 50 nm thick epitaxial films of the ${\mathrm{Fe}}_{70}{\mathrm{Pd}}_{30}$ magnetic shape memory alloy are examined. Strained coherent growth on various substrates allows us to adjust the tetragonal distortion from $c/{a}_{\mathrm{bct}}=1.09$ to 1.39, covering most of the Bain transformation path from fcc to bcc crystal structure. Magnetometry and x-ray circular dichroism measurements show that the Curie temperature, orbital magnetic moment, and magnetocrysta…
Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds
2011
ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structu…
Comparison of Permeation Measurements and Hybrid Density Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides
2014
The oxygen vacancy (VO••) formation enthalpy (ΔHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98–xSrxCo0.2Fe0.8O3−δ (x = 0.125–0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO•• and Sr-VO•• distances are analyzed. The strong dependence of formation enthalpy of VO•• on the Fe oxidation state due to variation in Sr and VO•• concentrations is discussed.
Localized magnetic moments in the Heusler alloy Rh2MnGe
2009
X-ray magnetic circular dichroism (XMCD) of core-level absorption (x-ray absorption spectroscopy, XAS) spectra in the soft x-ray region has been measured for the ferromagnetic Heusler alloy Rh2MnGe at the Rh M3,2 and Mn L3,2 edges. The ratio of Rh and Mn spin moments amounts to 0.05 which is smaller than the ratio of 0.1 determined by a local density approximation electronic band structure calculation. We have found that the orbital moments of the Rh 4d and Mn 3d states are very small. The observed Rh 2p XAS spectrum can be understood on the basis of the Rh 3d partial density of unoccupied states as is typical for metals. The observed features of the Mn 2p XAS and XMCD spectra are dominated…
Magnetic and Electronic Properties of Heusler Alloy Films Investigated by X-Ray Magnetic Circular Dichroism
2008
We have investigated the magnetic properties of epitaxial Heusler alloy films using x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism∈dex{x-ray!magnetic circular dichroism} (XMCD) in the transmission (TM) and in the surface sensitive total electron yield (TEY) mode. We have investigated Ni_2MnGa based shape memory alloys and half-metallic Co2Cro.6Feo.4 films. Single crystalline Ni2MnGa(110)/Al2O3(1120) and Ni2MnGa(100)/MgO(100) films show a martensitic transition from a cubic high temperature phase to a martensitic low-temperature phase at 250–275 K as concluded from magnetometry and x-ray diffraction. The martensitic transition of this Heusler compound is shifted in…
Search for low-energy neutrinos from astrophysical sources with Borexino
2019
We report on searches for neutrinos and antineutrinos from astrophysical sources performed with the Borexino detector at the Laboratori Nazionali del Gran Sasso in Italy. Electron antineutrinos ($\bar{\nu}_e$) are detected in an organic liquid scintillator through the inverse $\beta$-decay reaction. In the present work we set model-independent upper limits in the energy range 1.8-16.8 MeV on neutrino fluxes from unknown sources that improve our previous results, on average, by a factor 2.5. Using the same data set, we first obtain experimental constraints on the diffuse supernova $\bar{\nu}_e$ fluxes in the previously unexplored region below 8 MeV. A search for $\bar{\nu}_e$ in the solar ne…
Ferromagnetic ordering in GdPdCd
2010
Abstract GdPdCd was obtained in pure form via reaction of the elements in a sealed tantalum tube in a high-frequency furnace. The structure was investigated by X-ray diffraction on both powders and single crystals: ZrNiAl type, P 6 2m , a=758.2(1), c=391.78(7) pm, wR2=0.0410 for 358 F2 values and 14 variables. Striking structural motifs of GdPdCd are two types of palladium-centered tricapped trigonal prisms [Pd1Cd3Gd6] and [Pd2Cd6Gd3]. Together the palladium and cadmium atoms build a three-dimensional network in which the gadolinium atoms fill distorted pentagonal channels. Susceptibility measurements reveal Curie–Weiss behaviour with an effective magnetic moment of 8.2(1) μB/Gd. GdPdCd ord…
Spin crossover in mononuclear and binuclear iron(III) complexes with pentadentate Schiff-base ligands
2000
Abstract A series of mononuclear hexacoordinate iron(III) complexes, [Fe( 5 L )(py)]BPh 4 , and binuclear hexacoordinate iron(III) complexes, [( 5 L )Fe(μ 2 -bpy)Fe( 5 L )](BPh 4 ) 2 , has been prepared and their magnetic properties were investigated; the pentadentate ligands were derivatives of 5 L =saldptn=N,N′-bis(2-hydroxybenzyliden)-1,7-diamino-4-azaheptane. Temperature variation of the effective magnetic moment for them shows that a spin transition from the low-spin to the high-spin state occurs. The magnetic data were fitted to an Ising-like model appropriate for the mono- and binuclear systems.
Magnetic moment investigations of epitaxial magnetite thin films
2008
In this report, we provide an x-ray magnetic circular dichroism (XMCD) study for 100nm thick epitaxial magnetite (Fe3O4) films on MgO (001) and Al2O3 (0001) substrates. For XMCD, we recorded the surface sensitive total electron yield and the bulk sensitive transmission spectra. From the analysis of the XMCD data, we find an increased Fe spin moment (10% larger) at the surface of the film on MgO (100) with respect to the corresponding bulk value of the film. Surface and bulk spin moments of the film on Al2O3(0001) are almost equal. For both films, the bulk orbital to spin moments ratio increases from zero at 70K to 0.03–0.04 at 300K. For Fe3O4∕MgO (001), the surface orbital to spin moment ra…