Band structure of face-centered and body-centered-cubic3dtransition metals

Abstract

Measurements of the soft-x-ray M, , emission spectra of face-centered Fe and Co, and body-centered Fe, Cr, and V are reported and M3 single-hole excitation profiles are estimated. 3d bandwidths inferred from these results and earlier data on Cu and Ni are compared with band-theory predictions. As has been seen previously with x-ray and ultraviolet photoemission, the experimental Ni bandwidth is markedly narrower than theory predicts; there is a suggestion that the bandwidth of Cu is somewhat broader; theory and the present results are in fair agreement for the other metals. Fine structure is seen in the spectra; correlations are noted in the w+'a~structure of metals of common crystal structure; and structural correlations with x-ray and ultraviolet photoemission data are seen as well.

Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

“…Here, we lay emphasis on the following conclusions. We can find that the average moment decreases generally as the cluster size increases, vanishes nearly for V 15 (" m 0X03m B ), and exhibits moderate oscillations. This is in close agreement with previous results.…”

“…Here e 0 d refers to the orbital energy levels in the paramagnetic solution of the bulk.The second term takes into account the splittings due to intra-Coulomb interactions, Dni ni À n d Y n d 3X98 corresponds to the number of d electrons obtained in band-structure calculations [15] for the transition metals. J 0X65 eV [16] and U 4X3 eV [6] are the exchange and direct interaction Coulomb integral; the interatomic Coulomb interaction V ij containing the electron±electron and electron±ion contributions between atoms i and j is approximated by screened Coulomb potentials interpolated from the large distance limit e 2 aR ij and small distance limit U,…”

“…Liu et al [1] and Lee and Callaway [2,3] found magnetic moments of 2X78m B and 0X33m B for the V 9 cluster, respectively. Meanwhile, they all concluded that the magnetic moments go abruptly to zero for the V 15 cluster and cannot recover their magnetism as clusters begin to grow. Furthermore, these investigations were usually based on assuming definite geometries.…”

Synthesis and reactivity study of gadolinia doped ceria–nickel: A potential anode material for solid oxide fuel cell

“…Peaks at 854.6 and 860.1 eV are separated by almost 6 eV. Band energy calculation shows that peaks so far away in the energy scale are not expected to be due to multiplet splitting [28][29][30][31][32]. The high-energy peak is due to charge transfer multi-electron splitting [14].…”

“…It should be noted here that the purpose of the present study is not to find the cause of peak asymmetry but to use the peak profiles to the extent of making it analytically useful. Theoretical calculations of the XPS peaks of Ni can be found in literature [28][29][30][31][32].…”