Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560901 | Computational Materials Science | 2014 | 5 Pages |
Abstract
Using the first-principles calculations, we have investigated the structural, elastic and electronic properties of N4H4 compounds. The calculated structural parameters of three structures are in agreement with the available theoretical and experimental data. The independent elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio of three structures have been calculated and are shown to understand their elastic and mechanical properties. The electronic band structures, density of states and charge density distributions of three structures have been studied, indicating that there are covalent NN and NH bonds.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Qi-Jun Liu, Ning-Chao Zhang, Jie Wu, Yan-Yun Sun, Ming-Jian Zhang, Fu-Sheng Liu, Hong-Yan Wang, Zheng-Tang Liu,