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...

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Bibliographic Details
Main Authors: Jiangtao Du, Shengjie Dong, X.T. Wang, Hui Zhao, L.Y. Wang, L.F. Feng
Format: Article
Language:English
Published: AIP Publishing LLC 2016-10-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4966143