Search results for "Band Structure"
showing 10 items of 215 documents
Radiation-induced defects and their recombination processes in the x-ray storage phosphor BaBr2:Eu2
2003
The recombination processes in the x-ray storage phosphor BaBr2:Eu2+ were investigated by optical and magneto-optical methods. A structure-sensitive investigation of the defects involved in the recombination processes was performed by detecting the microwave-induced changes in the recombination luminescence in a high magnetic field. F centres as well as VK hole centres are created after x-irradiation at low temperatures. The low-energy recombination band peaking at about 460 nm is due to F–VK centre recombinations, whereas the two high energy bands at 282 and 315 nm are probably due to recombinations of self-trapped excitons.
Crystal structures of R2Pd2Pb (R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) compounds
2004
Abstract The crystal structures of the R2Pd2Pb (R=Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) compounds were determined using X-ray powder diffraction. The investigated compounds crystallize with Mo2FeB2 structure type (space group P4/mbm, Pearson code tP10). The importance of stabilization by polar intermetallic R–Pd bonding is underscored by a bonding analysis derived from electronic band structure calculations.
New binary antimonide Hf5Sb3
1999
Abstract Hf5Sb3 can be prepared by arc-melting of hafnium and previously synthesized HfSb2. It crystallizes like the high-temperature modification of Zr5Sb3 in the Y5Bi3 structure type, space group Pnma, Z=4, a=740.75(9) pm, b=871.8(1) pm, c=1073.6(1) pm, V=693.3(1) 106pm3. An antimonide analogous to the low-temperature form of Zr5Sb3 was not obtained during our investigations. In the structure of Hf5Sb3, the Hf atoms form a three-dimensional network with numerous short Hf–Hf contacts, including the Sb atoms in severely distorted two- and three-capped trigonal prismatic voids. Calculations of the electronic structure, performed with the extended Huckel approximation as well as the TB-LMTO-A…
Hf27Si6P10, a novel metal-rich compound with P2 groups
2000
The new ternary metal rich compound Hf27Si6P10 has been synthesized by reduction of HfP with Hf and Si; Hf27Si6P10 crystallizes in a new structure type, a characteristic and unexpected feature of which is the presence of P2 groups; the structural results are interpreted with the aid of high-level band structure calculations.
Element-specific magnetic properties of Co2(Mn1−xFex)Si films probed by x-ray magnetic circular/linear dichroism
2011
Element-specific magnetic properties of epitaxial Co${}_{2}$Fe${}_{x}$Mn${}_{1\ensuremath{-}x}$Si/MgO(100) Heusler films prepared by laser ablation are measured by circular dichroism in x-ray absorption spectroscopy (XMCD). Surface and bulk magnetization of the 100-nm-thick films are equal as tested by comparing the total electron yield and transmission measurements and follow the generalized Slater-Pauling rule. For Co${}_{2}$FeSi, the large magnetization of 6 ${\ensuremath{\mu}}_{B}$ per formula unit indicates half-metallic behavior. Calculations using the local spin density approximation (LDA) result in a half-metallic band structure for this compound when an additional electron-electron…
Dichroism in angular resolved VUV-photoemission from the (0001) surfaces of thin Gd and Nd films epitaxially grown on W(110)
1999
We present investigations of the electronic and magnetic structure of the Rare Earth valence states. In particular, we have examined ultra thin films (≤ 10 ML) of the rare earth metals gadolinium and neodymium epitaxially grown on tungsten (110). Various experiments on dichroism in angular resolved photoemission have been performed using circularly as well as linearly polarised light in the VUV-range with photon energies below 40 eV. A special emphasis was placed on the investigation of the surface state, which was observed for both Gd and Nd. A very small magnetic splitting of about 25 meV was observed for the surface state of ferromagnetic Gd. A magnetic ordering of a Nd-monolayer on a re…
Seebeck coefficients of half-metallic ferromagnets
2009
In this report the Co2 based Heusler compounds are discussed as potential materials for spin voltage generation. The compounds were synthesized by arcmelting and consequent annealing. Band structure calculations were performed and revealed the compounds to be half-metallic ferromagnets. Magnetometry was performed on the samples and the Curie temperatures and the magnetic moments were determined. The Seebeck coefficients were measured from low to ambient temperatures for all compounds. For selected compounds high temperature measurements up to 900 K were performed.
LCAO calculation of neutral defects in GaN
2005
Four well known HF, LDA, GGA and B3LYP Hamiltonians in LCAO approximation have been used in band structure calculations to obtain the main properties of the perfect GaN crystal with hexagonal lattice (C space group). Calculated lattice parameters, elastic constants and the band gap have been compared with the experimental data and the results of other calculations. As a consequence, the GGA Hamiltonian has been chosen, giving the lattice parameters a = 3.20 A, c = 5.20 A, u = 0.377, the bulk modulus B = 206 GPa and the energy gap Eg = 2.7 eV. These results reasonably reproduce the experimental data. For the point defects calculation (VGa, VN, MgGa, ZnGa, CN, and SiN) the supercell model was…
Element-specific magnetic moments from core-absorption magnetic circular dichroism of the doped Heusler alloyCo2Cr0.6Fe0.4Al
2003
The magnetic circular dichroism (MCD) of core-level absorption (x-ray absorption spectroscopy, XAS) spectra in the soft x-ray region has been measured for the ferromagnetic Heusler alloy ${\mathrm{Co}}_{2}{\mathrm{Cr}}_{0.6}{\mathrm{Fe}}_{0.4}\mathrm{Al}$ at the Co, Fe, and Cr ${L}_{II,III}$ edges. The comparison of XAS spectra before and after in situ cleaning of polished surfaces revealed a pronounced selective oxidation of Cr in air. For clean surfaces we observed a MCD for all three elements with Fe showing the largest moment per atom. The MCD can be explained by the density of states of the $3d$ unoccupied states, predicted by linear muffin-tin orbital atomic sphere approximation. For …
Tight-binding study of the optical properties of GaN/AlN polar and nonpolar quantum wells
2009
The electronic structure of wurtzite semiconductor superlattices (SLs) and quantum wells (QWs) is calculated by using the empirical tight-binding method. The basis used consists of four orbitals per atom (sp3 model), and the calculations include the spin-orbit coupling as well as the strain and electric polarization effects. We focus our study on GaN/AlN QWs wells grown both in polar (C) and nonpolar (A) directions. The band structure, wave functions and optical absorption spectrum are obtained and compared for both cases.