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Structural stability and electronic properties of Co2N, Rh2N and Ir2N |
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| Authors: | Zhijian Wu Erjun Zhao |
| Affiliation: | a State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Renmin Street, Changchun 130022, PR China b Graduate School, Chinese Academy of Sciences, Beijing 100049, PR China |
| Abstract: | The structural stability and electronic properties of Co2N, Rh2N and Ir2N were studied by using the first principles based on the density functional theory. Two structures were considered for each nitride, orthorhombic Pnnm phase and cubic Pa3¯ phase. The results show that they are all mechanically stable. Co2N in both phases are thermodynamically stable due to the negative formation energy, while the remaining two compounds are thermodynamically unstable. The calculated properties show that they are all metallic and non-magnetic. Ir2N at Pnnm phase is a potentially hard material. The bonding behavior is analyzed. |
| Keywords: | A. Inorganic compounds C. Ab initio calculations D. Electronic structure |
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