Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5491824 | Physica B: Condensed Matter | 2017 | 15 Pages |
Abstract
In the present study, we used the generalized gradient approximation method to determine the electron wave functions and theoretical Compton profiles of the following super-hard materials: diamond, boron nitride (h-BN), and carbon nitride in its two known phases: βC3N4 and gC3N4. In the case of diamond and h-BN, we compared our theoretical results with available experimental data. In addition, we used the Compton profile results to determine cohesive energies and found acceptable agreement with previous experiments.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Julio C. Aguiar, Carlos R. Quevedo, José M. Gomez, Héctor O. Di Rocco,