Ferromagnetic Half-Metal Cyanamides Cr(NCN)<sub>2</sub> Predicted from First Principles Investigation

oleh: Zhilue Wang, Shoujiang Qu, Hongping Xiang, Zhangzhen He, Jun Shen

Format: Article
Diterbitkan: MDPI AG 2020-04-01

Deskripsi

The stability, physical properties, and electronic structures of Cr(NCN)<sub>2</sub> were studied using density functional theory with explicit electronic correlation (GGA+<i>U</i>). The calculated results indicate that Cr(NCN)<sub>2</sub> is a ferromagnetic and half-metal, both thermodynamically and elastically stable. A comparative study on the electronic structures of Cr(NCN)<sub>2</sub> and CrO<sub>2</sub> shows that the Cr atoms in both compounds are in one crystallographically equivalent site, with an ideal 4+ valence state. In CrO<sub>2</sub>, the Cr atoms at the corner and center sites have different magnetic moments and orbital occupancies, moreover, there is a large difference between the intra- (12.1 meV) and inter-chain (31.2 meV) magnetic couplings, which is significantly weakened by C atoms in Cr(NCN)<sub>2</sub>.