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Electronic structure of Ti4Fe2O as determined from first-principles APW + LO calculations and X-ray spectroscopy data

Authors :
O.Yu. Khyzhun
A.K. Sinelnichenko
I. Ya. Nikiforov
P.N. Shkumat
I.Yu. Zavaliy
B.V. Gabrelian
A.A. Lavrentyev
A. V. Izvekov
Source :
Journal of Alloys and Compounds. 492:39-43
Publication Year :
2010
Publisher :
Elsevier BV, 2010.

Abstract

Electronic properties of Ti 4 Fe 2 O oxide, a very promising hydrogen-storage material, were studied both from theoretical and experimental points of view employing the first-principles band-structure augmented plane wave + local orbitals (APW + LO) method with the WIEN2k code as well as X-ray photoelectron spectroscopy (XPS) and soft X-ray emission spectroscopy (SXES). Total and partial densities of states of the constituent atoms of Ti 4 Fe 2 O have been derived from the APW + LO calculations. The XPS valence-band spectra as well as the SXES Ti Lα, Fe Lα and O Kα bands have been measured for a series of Ti 4 Fe 2 O x oxides ( x = 1.0, 0.5, and 0.25). The present APW + LO calculations reveal that, the O 2p-like states are the dominant contributors into the bottom of the valence band, whilst the top of the valence band and the bottom of the conduction band of Ti 4 Fe 2 O are dominated by contributions of the Fe 3d- and Ti 3d-like states. The APW + LO results are confirmed experimentally by a comparison on a common energy scale of the XPS valence-band spectra and the SXES Ti Lα, Fe Lα and O Kα bands of the Ti 4 Fe 2 O x oxides. The XPS Ti 2p, Fe 2p and O 1s core-level binding energies have been measured for the compounds under consideration.

Details

ISSN :
09258388
Volume :
492
Database :
OpenAIRE
Journal :
Journal of Alloys and Compounds
Accession number :
edsair.doi...........6b91919c3e62188af73da036b9d49685
Full Text :
https://doi.org/10.1016/j.jallcom.2009.11.160