Electronic states of hydrogen in zirconium oxide

Electronic states of hydrogen in zirconium oxide

First-principles molecular orbital calculations for the electronic states of hydrogen in ZrO 2 have been carried out using the discrete variational-Xα cluster method. Both the band gap energy and the valence band structure of ZrO 2 are in good agreement with experimental results. By the introduction...

Full description

Saved in:
Bibliographic Details
Published in:Journal of alloys and compounds Vol. 330; pp. 307 - 312
Main Authors: Nishizaki, Takanori, Okui, Mihoko, Kurosaki, Ken, Uno, Masayoshi, Yamanaka, Shinsuke, Takeda, Kiyoko, Anada, Hiroyuki
Format: Journal Article
Language:English
Published: Elsevier B.V 17-01-2002
Subjects:
DV-Xα method
Electronic state
Hydrogen
XPS
Zirconium oxide
XPS
Zirconium oxide
Electronic state
DV-Xα method
Hydrogen
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:First-principles molecular orbital calculations for the electronic states of hydrogen in ZrO 2 have been carried out using the discrete variational-Xα cluster method. Both the band gap energy and the valence band structure of ZrO 2 are in good agreement with experimental results. By the introduction of a hydrogen atom, a new impurity level appears below the conduction band and the band gap is greatly reduced. Calculated partial density of states of the H 1s component in the band gap reproduces the experimental results obtained by means of Mott–Schottky analysis. The dominant chemical bond in ZrO 2 is found to be the strong ionic bond between Zr and O atoms, and the bonding character is hardly modified by the hydrogen content.
ISSN:0925-8388
1873-4669
DOI:10.1016/S0925-8388(01)01447-5