Electronic structure of Zr4Fe2O: Ab initio APW+LO calculations and X-ray spectroscopy studies

Electronic properties of Zr4M2O (M = Fe, Co, Ni) intermetallic compounds: first-principles APW+LO calculations and X-ray photoelectron spectroscopy data

“…Total DOS within the valence-band and conduction-band regions of the Zr 4 M 2 O (M = Fe, Ni, Co) compounds.Our theoretical calculations of the electronic structure of Zr 4 Fe 2 O seem to be in agreement with the experimental XPS results derived for Zr 4 Fe 2 O x (x = 0.6) in[13].Fig. 6shows a comparison on a common energy scale of the curve of total DOS of Zr 4 Fe 2 O and its XPS valence-band spectrum.…”

“…They were done using the APW+LO method with the WIEN2k code [14]. In the present APW+LO calculations, the positions of the atoms were those previously reported in [13], where calculations were performed for a hypothetically stoichiometric Zr 4 Fe 2 O compound with the lattice parameter a = 12.222 Å. In the present work the APW+LO calculations were performed with the lattice parameter a = 12.210 Å derived from our experimental XRD study of the Zr 4 Fe 2 O 0.6 compound with the maximum oxygen content.…”

“…In the present work the APW+LO calculations were performed with the lattice parameter a = 12.210 Å derived from our experimental XRD study of the Zr 4 Fe 2 O 0.6 compound with the maximum oxygen content. As in [13], the generalized gradient approximation (GGA) by Perdew et al [15] was employed for the calculations of the exchange-correlation potential and the tetrahedron method by Blöchl et al [16] was adopted for integration through the Brillouin zone. The basis function involves the atomic orbitals of Zr, Fe and O, as reported in [13].…”

“…As in [13], the generalized gradient approximation (GGA) by Perdew et al [15] was employed for the calculations of the exchange-correlation potential and the tetrahedron method by Blöchl et al [16] was adopted for integration through the Brillouin zone. The basis function involves the atomic orbitals of Zr, Fe and O, as reported in [13]. The muffin-tin (MT) sphere radii of the constituent atoms in Zr 4 Fe 2 O were assumed to be 1.212, 1.323 and 1.074 Å for Zr, Fe and O, respectively.…”

“…Fluorine was specially introduced into the vacuum chamber for this purpose up to the appearance of a measurable F 1s level. XPS characterization of the Zr 4 Fe 2 O x compound has been done previously [13].…”