MATAR, Samir F.; LARGETEAU, Alain; DEMAZEAU, Gérard

doi:10.1016/j.solidstatesciences.2010.07.030

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

LARGETEAU, Alain
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

DEMAZEAU, Gérard
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

Langue

Article de revue

Ce document a été publié dans

Solid State Sciences. 2010, vol. 12, n° 10, p. 1779-1785

Elsevier

Résumé en anglais

Stability of different phases of AMoO4 (A = Mg, Ni) molybdates versus A–O bonding and the corresponding electronic structures are examined from first principles. The energy-volume equations of state for three forms (β, α, ω), characterized by decreasing volumes in the sequence of Mg and Ni molybdates are established. While NiMoO4 is energy stabilized in the sequence β → α → ω, an opposite behavior is identified for the Mg molybdate. Charge analysis characterizing ionic Mg2+ versus covalent Ni+1.2 behaviors can explain the trend. Electronic band structure also shows large differences: MgMoO4 is insulating with a 2 eV band gap while in a magnetic state, NiMoO4 is a small gap (0.2 eV) semi-conductor. Chemical bonding properties show weak Mg and strong Ni bonding with oxygen, while identifying the Mo–O interaction as prevailing.< Réduire

Métadonnées

Licence d’utilisation du document

AMoO<sub>4</sub> (A = Mg, Ni) molybdates: Phase stabilities, electronic structures and chemical bonding properties from first principles

Langue

Ce document a été publié dans

Résumé en anglais

DOI

Origine

Unités de recherche