Étude ab initio des structures électroniques et magnétiques des systèmes YFe 2 et YFe 2 H 3 au sein de la théorie de la fonctionnelle de la densité (DFT)

Autor:	Samir F. Matar, Valérie Paul-Boncour
Rok vydání:	2000
Předmět:	Crystal Magnetization Condensed matter physics Chemical bond Hydride Magnetism Chemistry Density of states Physical chemistry Density functional theory General Chemistry Orbital overlap
Zdroj:	Comptes Rendus de l'Académie des Sciences - Series IIC - Chemistry. 3:27-33
ISSN:	1387-1609
DOI:	10.1016/s1387-1609(00)00108-0
Popis:	First principles investigation of the electronic and magnetic properties of YFe2 and YFe2H3 within the density functional theory (DFT). The electronic and magnetic properties of YFe2 and of its hydride system YFe2H3 are studied within the local spin density functional theory. Analyses of the density of states (DOS) and of the crystal orbital overlap populations (COOP) allowed us to provide an explanation for the role played by hydrogen as to the increase of the magnetisation as well as to the chemical bond with the metal constituents Y and Fe. © 2000 Academie des sciences / Editions scientifiques et medicales Elsevier SAS Laves phases / alloys / hydrides / magnetism / DFT / LSDA / chemical-bonding
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::46b90d1aad1ebba4a5db6d8f301cb752 https://doi.org/10.1016/s1387-1609(00)00108-0 Zobrazit plný text záznamu