Article ID Journal Published Year Pages File Type
1561419 Computational Materials Science 2013 5 Pages PDF
Abstract

- To determine the structure type, we perform geometric optimizations for KCaX2 (X = C, N and O) compounds.
- Half-metallic ferromagnetism in KCaN2, and KCaO2 excluding transition metals.
- We calculate the heat of formation ΔE of KCaX2 (X = C, N and O).
- The half-metallicity is maintained in full-Heusler structure for KCaN2, and KCaO2.
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Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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Half-metallic ferromagnetism in the full-Heusler compounds KCaX2 (X = C, N, and O)
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