| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1517085 | Journal of Physics and Chemistry of Solids | 2008 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Zhijian Wu, Erjun Zhao,