Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://doi.org/10.34624/nmse.v1i1.6661 |
Resumo: | The results are based on DFT calculations of hydroxyapatite (HAP) structures, pristine and defective, determined by various defects formed by Oxygen vacancy dependent on its charged states. Ordered hexagonal and monoclinic HAP phases have own spontaneous polarization, while disordered do not have it. These ferroelectric properties determined by orientation of OH dipoles provide piezoelectric and pyroelectric phenomena in such HAP structures for which all corresponding values and coefficients were investigated and calculated in this paper. The optical properties of defective HAP are mainly determined by various types of Oxygen vacancy defects (as well as hydroxyl OH group vacancy) and can lead to absorption and photocatalysis under ultraviolet illumination. The hybrid density functional theory (DFT) approaches of the structural and electronic properties of oxygen vacancies in large HAP supercells within the plane-wave formalism were mainly used in this work. The vacancies were investigated in large supercells, for which formation energies and electronic transition energies were calculated. The calculations were carried out using DFT, as implemented by the (Vienna ab initio package) VASP. The exchange-correlation potential was evaluated either using the generalized gradient approximation according to PBE functional or the threeparameter hybrid B3LYP functional, which incorporates a fraction of exact exchange with local and semi-local functional. These methods are also applied to the calculation of defect levels. Several other methods, such as AIMPRO and HyperChem, were used too, for several necessary cases and comparison. As a result, the main new features of pristine and defective HAP were established and analysed from first-principles. |
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Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defectsThe results are based on DFT calculations of hydroxyapatite (HAP) structures, pristine and defective, determined by various defects formed by Oxygen vacancy dependent on its charged states. Ordered hexagonal and monoclinic HAP phases have own spontaneous polarization, while disordered do not have it. These ferroelectric properties determined by orientation of OH dipoles provide piezoelectric and pyroelectric phenomena in such HAP structures for which all corresponding values and coefficients were investigated and calculated in this paper. The optical properties of defective HAP are mainly determined by various types of Oxygen vacancy defects (as well as hydroxyl OH group vacancy) and can lead to absorption and photocatalysis under ultraviolet illumination. The hybrid density functional theory (DFT) approaches of the structural and electronic properties of oxygen vacancies in large HAP supercells within the plane-wave formalism were mainly used in this work. The vacancies were investigated in large supercells, for which formation energies and electronic transition energies were calculated. The calculations were carried out using DFT, as implemented by the (Vienna ab initio package) VASP. The exchange-correlation potential was evaluated either using the generalized gradient approximation according to PBE functional or the threeparameter hybrid B3LYP functional, which incorporates a fraction of exact exchange with local and semi-local functional. These methods are also applied to the calculation of defect levels. Several other methods, such as AIMPRO and HyperChem, were used too, for several necessary cases and comparison. As a result, the main new features of pristine and defective HAP were established and analysed from first-principles.UA Editora2019-12-18T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.34624/nmse.v1i1.6661oai:proa.ua.pt:article/6661Nanomaterials Science & Engineering; Vol 1 No 1 (2019): Nanomaterials Science & Engineering; 10-21Journal of Nanomaterials Science and Nanotechnology; Vol. 1 Núm. 1 (2019): Nanomaterials Science & Engineering; 10-21Journal of Nanomaterials Science and Nanotechnology; Vol. 1 No 1 (2019): Nanomaterials Science & Engineering; 10-21Nanomaterials Science & Engineering; vol. 1 n.º 1 (2019): Nanomaterials Science & Engineering; 10-212184-70022184-7002reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAPenghttps://proa.ua.pt/index.php/nmse/article/view/6661https://doi.org/10.34624/nmse.v1i1.6661https://proa.ua.pt/index.php/nmse/article/view/6661/6927Copyright (c) 2019 Nanomaterials Science & Engineeringhttp://creativecommons.org/licenses/by-nc/4.0info:eu-repo/semantics/openAccessBystrov, VladimirCoutinho, JoséAvakyan, LeonBystrova, AnnaParamonova, Ekaterina2022-09-06T02:15:14Zoai:proa.ua.pt:article/6661Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:47:51.207365Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
title |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
spellingShingle |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects Bystrov, Vladimir |
title_short |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
title_full |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
title_fullStr |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
title_full_unstemmed |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
title_sort |
Piezoelectric, ferroelectric, optoelectronic phenomena in hydroxyapatite by first principles and with various defects |
author |
Bystrov, Vladimir |
author_facet |
Bystrov, Vladimir Coutinho, José Avakyan, Leon Bystrova, Anna Paramonova, Ekaterina |
author_role |
author |
author2 |
Coutinho, José Avakyan, Leon Bystrova, Anna Paramonova, Ekaterina |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Bystrov, Vladimir Coutinho, José Avakyan, Leon Bystrova, Anna Paramonova, Ekaterina |
description |
The results are based on DFT calculations of hydroxyapatite (HAP) structures, pristine and defective, determined by various defects formed by Oxygen vacancy dependent on its charged states. Ordered hexagonal and monoclinic HAP phases have own spontaneous polarization, while disordered do not have it. These ferroelectric properties determined by orientation of OH dipoles provide piezoelectric and pyroelectric phenomena in such HAP structures for which all corresponding values and coefficients were investigated and calculated in this paper. The optical properties of defective HAP are mainly determined by various types of Oxygen vacancy defects (as well as hydroxyl OH group vacancy) and can lead to absorption and photocatalysis under ultraviolet illumination. The hybrid density functional theory (DFT) approaches of the structural and electronic properties of oxygen vacancies in large HAP supercells within the plane-wave formalism were mainly used in this work. The vacancies were investigated in large supercells, for which formation energies and electronic transition energies were calculated. The calculations were carried out using DFT, as implemented by the (Vienna ab initio package) VASP. The exchange-correlation potential was evaluated either using the generalized gradient approximation according to PBE functional or the threeparameter hybrid B3LYP functional, which incorporates a fraction of exact exchange with local and semi-local functional. These methods are also applied to the calculation of defect levels. Several other methods, such as AIMPRO and HyperChem, were used too, for several necessary cases and comparison. As a result, the main new features of pristine and defective HAP were established and analysed from first-principles. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-12-18T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://doi.org/10.34624/nmse.v1i1.6661 oai:proa.ua.pt:article/6661 |
url |
https://doi.org/10.34624/nmse.v1i1.6661 |
identifier_str_mv |
oai:proa.ua.pt:article/6661 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://proa.ua.pt/index.php/nmse/article/view/6661 https://doi.org/10.34624/nmse.v1i1.6661 https://proa.ua.pt/index.php/nmse/article/view/6661/6927 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2019 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2019 Nanomaterials Science & Engineering http://creativecommons.org/licenses/by-nc/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
UA Editora |
publisher.none.fl_str_mv |
UA Editora |
dc.source.none.fl_str_mv |
Nanomaterials Science & Engineering; Vol 1 No 1 (2019): Nanomaterials Science & Engineering; 10-21 Journal of Nanomaterials Science and Nanotechnology; Vol. 1 Núm. 1 (2019): Nanomaterials Science & Engineering; 10-21 Journal of Nanomaterials Science and Nanotechnology; Vol. 1 No 1 (2019): Nanomaterials Science & Engineering; 10-21 Nanomaterials Science & Engineering; vol. 1 n.º 1 (2019): Nanomaterials Science & Engineering; 10-21 2184-7002 2184-7002 reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799130345542516736 |