Theoretical Compton profile of diamond, boron nitride and carbon nitride

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Publicado: 2017
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v521_n_p361_Aguiar
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
id paper:paper_09214526_v521_n_p361_Aguiar
record_format dspace
spelling paper:paper_09214526_v521_n_p361_Aguiar2023-06-08T15:50:41Z Theoretical Compton profile of diamond, boron nitride and carbon nitride 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 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. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v521_n_p361_Aguiar http://hdl.handle.net/20.500.12110/paper_09214526_v521_n_p361_Aguiar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
Theoretical Compton profile of diamond, boron nitride and carbon nitride
topic_facet 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
description 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.
title Theoretical Compton profile of diamond, boron nitride and carbon nitride
title_short Theoretical Compton profile of diamond, boron nitride and carbon nitride
title_full Theoretical Compton profile of diamond, boron nitride and carbon nitride
title_fullStr Theoretical Compton profile of diamond, boron nitride and carbon nitride
title_full_unstemmed Theoretical Compton profile of diamond, boron nitride and carbon nitride
title_sort theoretical compton profile of diamond, boron nitride and carbon nitride
publishDate 2017
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v521_n_p361_Aguiar
http://hdl.handle.net/20.500.12110/paper_09214526_v521_n_p361_Aguiar
_version_ 1768546758281920512

Ejemplares similares