ELECTRONIC-STRUCTURE AND STABILITY OF THE TRANSITION-METAL OXIDE NI2TI4O

Authors
MANH DN PASTUREL A PAXTON AT VANSCHILFGAARDE M
Citation
Dn. Manh et al., ELECTRONIC-STRUCTURE AND STABILITY OF THE TRANSITION-METAL OXIDE NI2TI4O, Journal of physics. Condensed matter, 6(15), 1994, pp. 2861-2868
Citations number
15
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
6
Issue
15
Year of publication
1994
Pages
2861 - 2868
Database
ISI
SICI code
0953-8984(1994)6:15<2861:EASOTT>2.0.ZU;2-W
Abstract
The electronic structure of Ni2Ti4O is studied using first-principles calculations based on the linear-muffin-tin-orbital method. The role o f oxygen in stabilizing the metallic NiTi2-type structure is analysed by site-projected energy calcualtions which indicate that the Ti(f) si tes with non-icosahedral symmetry determine the structural stability o f Ni2Ti4O. The origin of this behaviour, contrary to that found for Ni Ti2, is due to the effects of 2p(O)-3d(Ti(f)) hybridization.