First-principles study on the half-metallic properties of the d0 quaternary Heusler compounds: KCaCBr and KCaCI
With ab initio calculations, we studied the structural, electronic, and magnetic properties of quaternary Heusler compounds KCaCX (X = Br and I) adopted stable and metastable phases. We found that the most stable structure is type-3 atomic arrangement configuration where K, Ca, C, and X atoms occupy...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-10-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4966143 |