Theoretical Compton profile of diamond, boron nitride and carbon nitride

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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 diam...

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Detalles Bibliográficos
Autores principales: Aguiar, J.C., Quevedo, C.R., Gomez, J.M., Di Rocco, H.O.
Formato: JOUR
Materias:
Boron nitride and Carbon nitride
Compton profile
Diamond
Generalized gradient approximation
Boron nitride
Compton scattering
Diamonds
Nitrides
Cohesive energies
Compton profiles
Electron wave functions
Generalized gradient approximations
Superhard material
Carbon nitride
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09214526_v521_n_p361_Aguiar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © 2017 Elsevier B.V.

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