Artículos de revistas
Theoretical Compton profile of diamond, boron nitride and carbon nitride
Fecha
2017-09Registro en:
Aguiar, Julio C.; Quevedo, Carlos R.; Gomez, José M.; Di Rocco, Hector Omar; Theoretical Compton profile of diamond, boron nitride and carbon nitride; Elsevier Science; Physica B: Condensed Matter; 521; 9-2017; 361-364
0921-4526
CONICET Digital
CONICET
Autor
Aguiar, Julio C.
Quevedo, Carlos R.
Gomez, José M.
Di Rocco, Hector Omar
Resumen
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.