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

doi:10.1016/j.solidstatesciences.2009.11.017

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

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

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

LARGETEAU, Alain
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° 3, p. 373-378

Elsevier

Résumé en anglais

Within density functional theory the equations of state for perovskite (PV) and post-perovskite (PPV) forms of CaRhO3 are obtained with equilibrium values of volume in agreement with experiment. Energy magnitudes point to a stabilization of PPV versus PV. This is interpreted by analyses of the charge density and the chemical bonding plots, showing that the Rh–O interactions within two oxygen sublattices are selectively differentiated and reinforced for one of the two oxygen sublattices within PPV variety with respect to PV one. Investigation of the magnetic properties shows no magnetic order and a metallic character for PV while ferromagnetism occurs in PPV with a tendency to insulating behavior. This long range order is favored by direct t2g–t2g interactions through edge sharing octahedra in PPV CaRhO3, stronger than indirect t2g–pπ–t2g ones in PV variety.< Réduire

Mots clés en anglais

Perovskite

Post-perovskite

4D-oxides

Chemical bonding

DFT

GGA

Magnetic interactions

Métadonnées

Licence d’utilisation du document

DFT study of electronic and magnetic structure of perovskite and post-perovskite CaRhO<sub>3</sub>

Langue

Ce document a été publié dans

Résumé en anglais

Mots clés en anglais

DOI

Origine

Unités de recherche