Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations |
| |
| Authors: | Nawel Kanoun-Bouayed Mohammed Benali Kanoun Souraya Goumri-Said |
| |
| Affiliation: | (1) College of Physics and Electronic Information, Luoyang Normal College, Luoyang, 471022, People’s Republic of China;(2) College of Chemistry and Chemical Engineering, Luoyang Normal College, Chengdu, 610065, People’s Republic of China;(3) Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, People’s Republic of China |
| |
| Abstract: | We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results reveal the coexistence of covalent, ionic, and metallic bonding. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
