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