Local spin density functional investigations of a manganite with perovskite-type derived structures^*

¹ Institut de Chimie de la Matière Condensée de Bordeaux (UPR9048-CNRS), Château Brivazac, 33608 Pessac Cedex, France
² ISMRA-CRISMAT-CNRS, 14050 Caen, France
³ CEA-DAM, DRIF, 91680 Bruyères-le-Châtel, France
⁴ Dupont Central Research and Development, Experimental Station, Wilmington, DE 19880-0328, USA

Corresponding authors: matar@frbdx11.cribx1.u-bordeaux.fr matar@chimsol.icmcb.u-bordeaux.fr

Received: 14 April 1998
Accepted: 8 July 1998
Published online: 15 November 1998

Abstract

The electronic and magnetic structures of the perovskite CaMnO₃ are self-consistently calculated assuming two crystal structures at the same formula unit volume within the local spin density functional theory and the augmented spherical wave (ASW) method. From the comparisons of energy differences between the different magnetic states the ground state configuration is an insulator with G-type ordering. This result together with the magnitudes of the magnetic moments are in agreement with experiment. The influence of mixing between Mn and O is found spin dependent from the analysis of the crystal orbital overlap population (COOP) which enable to describe the chemical bond. The calculations underline a feature of a half metallic ferromagnet which could be connected with the colossal magnetoresistance (CMR) property of related compounds.