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...

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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
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_09214526_v521_n_p361_Aguiar2023-10-03T15:45:31Z Theoretical Compton profile of diamond, boron nitride and carbon nitride Aguiar, J.C. Quevedo, C.R. Gomez, J.M. Di Rocco, H.O. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Aguiar, J.C.
Quevedo, C.R.
Gomez, J.M.
Di Rocco, H.O.
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.
format JOUR
author Aguiar, J.C.
Quevedo, C.R.
Gomez, J.M.
Di Rocco, H.O.
author_facet Aguiar, J.C.
Quevedo, C.R.
Gomez, J.M.
Di Rocco, H.O.
author_sort Aguiar, J.C.
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
url http://hdl.handle.net/20.500.12110/paper_09214526_v521_n_p361_Aguiar
work_keys_str_mv AT aguiarjc theoreticalcomptonprofileofdiamondboronnitrideandcarbonnitride
AT quevedocr theoreticalcomptonprofileofdiamondboronnitrideandcarbonnitride
AT gomezjm theoreticalcomptonprofileofdiamondboronnitrideandcarbonnitride
AT diroccoho theoreticalcomptonprofileofdiamondboronnitrideandcarbonnitride
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