Article ID Journal Published Year Pages File Type
1561760 Computational Materials Science 2012 5 Pages PDF
Abstract
► Based on DFT calculations, Mn3ZnC and Mn3GeC compounds have been investigated. ► The two compounds are conductors with a mixture of covalent-ionic and metallic for bonding. ► Single and polycrystalline elastic parameters are predicted. ► The magnetic moment of the Mn atom decrease considerably when the Zn atom is substituted by the Ge one.
Keywords
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Preview
Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC
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