Electronic properties of Zr4M2O (M = Fe, Co, Ni) intermetallic compounds:
first-principles APW+LO calculations and X-ray
photoelectron spectroscopy data
Chem.
Met. Alloys 6 (2013) 150-157
https://doi.org/10.30970/cma6.0252
A.A. LAVRENTYEV,
B.V. GABRELIAN, P.N. SHKUMAT, E.I. KOPYLOVA, I.Y. NIKIFOROV, I.Y. ZAVALIY, A.K.
SINELNICHENKO, O.Y. KHYZHUN
First-principles band-structure
augmented plane wave + local orbitals (APW+LO) calculations as incorporated in the WIEN2k code, as
well as X-ray photoelectron spectroscopy (XPS)
measurements, were performed to elucidate the electronic structure of the Zr4M2O (M = Fe, Co, Ni) oxides, very prospective hydrogen-storage
materials. Total and partial densities of states for the oxides were derived
from the APW+LO calculations. Our calculations show
that the O 2p states make the
major contributions at the bottom of the valence band, while the M 3d and Zr 4d states are the dominant contributors at the top of the valence
band and at the bottom of the conduction band. Peculiarities of the occupation
of the valence band predicted by the APW+LO
calculations for Zr4Fe2O are confirmed experimentally by
comparison on a common energy scale of the XPS
valence-band spectrum and the curve of total DOS.
Keywords
Alloys / Intermetallic compounds / First-principles calculations /
X-ray photoelectron spectroscopy / Electronic structure