Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Materials research (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003 |
Resumo: | Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu3N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu3N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity. |
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Ab. initio study of the structural, elastic, electronic and optical properties of Cu3Nband structuredensity of stateselastic constantsDebye temperatureThe PACS: 71.20.Be, 71.20.Gj, 81.05.Bx describe the paper wellElectronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu3N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu3N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity.ABM, ABC, ABPol2014-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003Materials Research v.17 n.2 2014reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/S1516-14392014005000039info:eu-repo/semantics/openAccessRahmati,A.Ghoohestani,M.Badehian,H.Baizaee,M.eng2014-05-06T00:00:00Zoai:scielo:S1516-14392014000200003Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2014-05-06T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.none.fl_str_mv |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
title |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
spellingShingle |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N Rahmati,A. band structure density of states elastic constants Debye temperature The PACS: 71.20.Be, 71.20.Gj, 81.05.Bx describe the paper well |
title_short |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
title_full |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
title_fullStr |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
title_full_unstemmed |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
title_sort |
Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N |
author |
Rahmati,A. |
author_facet |
Rahmati,A. Ghoohestani,M. Badehian,H. Baizaee,M. |
author_role |
author |
author2 |
Ghoohestani,M. Badehian,H. Baizaee,M. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Rahmati,A. Ghoohestani,M. Badehian,H. Baizaee,M. |
dc.subject.por.fl_str_mv |
band structure density of states elastic constants Debye temperature The PACS: 71.20.Be, 71.20.Gj, 81.05.Bx describe the paper well |
topic |
band structure density of states elastic constants Debye temperature The PACS: 71.20.Be, 71.20.Gj, 81.05.Bx describe the paper well |
description |
Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu3N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu3N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-04-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S1516-14392014005000039 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
ABM, ABC, ABPol |
publisher.none.fl_str_mv |
ABM, ABC, ABPol |
dc.source.none.fl_str_mv |
Materials Research v.17 n.2 2014 reponame:Materials research (São Carlos. Online) instname:Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
instname_str |
Universidade Federal de São Carlos (UFSCAR) |
instacron_str |
ABM ABC ABPOL |
institution |
ABM ABC ABPOL |
reponame_str |
Materials research (São Carlos. Online) |
collection |
Materials research (São Carlos. Online) |
repository.name.fl_str_mv |
Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR) |
repository.mail.fl_str_mv |
dedz@power.ufscar.br |
_version_ |
1754212664689557504 |