First principles investigation of the electronic and magnetic properties of YFe2 and YFe2H3 within the density functional theory (DFT).

Authors
Matar, SF Paul-Boncour, V
Citation
Sf. Matar et V. Paul-boncour, First principles investigation of the electronic and magnetic properties of YFe2 and YFe2H3 within the density functional theory (DFT)., CR AC S IIC, 3(1), 2000, pp. 27-33
Citations number
14
Categorie Soggetti
Chemistry
Journal title
COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II FASCICULE C-CHIMIE
ISSN journal
13871609 → ACNP
Volume
3
Issue
1
Year of publication
2000
Pages
27 - 33
Database
ISI
SICI code
1387-1609(200001)3:1<27:FPIOTE>2.0.ZU;2-J
Abstract
The electronic and magnetic properties of YFe2 and of its hydride system YF e2H3 are studied within the local spin density functional theory. Analyses of the density of states (DOS) and of the crystal orbital overlap populatio ns (COOP) allowed us to provide an explanation for the role played by hydro gen as to the increase of the magnetisation as well as to the chemical bond with the metal constituents Y and Fe. (C) 2000 Academie des sciences / Edi tions scientifiques et medicales Elsevier SAS.