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

Published online by Cambridge University Press:  15 November 1998

S. F. Matar ,
F. Studer ,
B. Siberchicot ,
M. A. Subramanian ,
G. Demazeau  and
J. Etourneau
S. F. Matar*
Affiliation:
Institut de Chimie de la Matière Condensée de Bordeaux (UPR9048-CNRS), Château Brivazac, 33608 Pessac Cedex, France
F. Studer
Affiliation:
ISMRA-CRISMAT-CNRS, 14050 Caen, France
B. Siberchicot
Affiliation:
CEA-DAM, DRIF, 91680 Bruyères-le-Châtel, France
M. A. Subramanian
Affiliation:
Dupont Central Research and Development, Experimental Station, Wilmington, DE 19880-0328, USA
G. Demazeau
Affiliation:
Institut de Chimie de la Matière Condensée de Bordeaux (UPR9048-CNRS), Château Brivazac, 33608 Pessac Cedex, France
J. Etourneau
Affiliation:
Institut de Chimie de la Matière Condensée de Bordeaux (UPR9048-CNRS), Château Brivazac, 33608 Pessac Cedex, France
*
matar@frbdx11.cribx1.u-bordeaux.frmatar@chimsol.icmcb.u-bordeaux.fr
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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.

Keywords

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 4 , Issue 2 , November 1998 , pp. 143 - 147
Copyright
© EDP Sciences, 1998

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Footnotes

*

This paper was presented at the "Journées Oxydes Magnétiques" held at Dijon, March, 24-26, 1998.

References

* This paper was presented at the "Journées Oxydes Magnétiques" held at Dijon, March, 24-26, 1998.