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Ferromagnetic Half-Metal Cyanamides Cr(NCN)(2) Predicted from First Principles Investigation

The stability, physical properties, and electronic structures of Cr(NCN)(2) were studied using density functional theory with explicit electronic correlation (GGA+U). The calculated results indicate that Cr(NCN)(2) is a ferromagnetic and half-metal, both thermodynamically and elastically stable. A c...

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Publicat a:Materials (Basel)
Autors principals: Wang, Zhilue, Qu, Shoujiang, Xiang, Hongping, He, Zhangzhen, Shen, Jun
Format: Artigo
Idioma:Inglês
Publicat: MDPI 2020
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7216073/
https://ncbi.nlm.nih.gov/pubmed/32290419
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma13081805
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