Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green’s function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH–OH–⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.
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21 April 2018
Research Article|
April 19 2018
Optoelectronics and defect levels in hydroxyapatite by first-principles

Leon A. Avakyan
;
Leon A. Avakyan
a)
1
Department of Physics and I3N, University of Aveiro
, Campus Santiago, 3810-193 Aveiro, Portugal
2
Physics Faculty, Southern Federal University
, Zorge Street 5, Rostov-on-Don 344090, Russian Federation
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Ekaterina V. Paramonova;
Ekaterina V. Paramonova
3
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
, Vitkevicha Street 1, Pushchino, 142290 Moscow Region, Russian Federation
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José Coutinho
;
José Coutinho
1
Department of Physics and I3N, University of Aveiro
, Campus Santiago, 3810-193 Aveiro, Portugal
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Sven Öberg;
Sven Öberg
4
Department of Engineering Sciences and Mathematics, Luleå University of Technology
, SE-97187 Luleå, Sweden
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Vladimir S. Bystrov
;
Vladimir S. Bystrov
3
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
, Vitkevicha Street 1, Pushchino, 142290 Moscow Region, Russian Federation
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Lusegen A. Bugaev
Lusegen A. Bugaev
2
Physics Faculty, Southern Federal University
, Zorge Street 5, Rostov-on-Don 344090, Russian Federation
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Leon A. Avakyan
1,2,a)
Ekaterina V. Paramonova
3
José Coutinho
1
Sven Öberg
4
Vladimir S. Bystrov
3
Lusegen A. Bugaev
2
1
Department of Physics and I3N, University of Aveiro
, Campus Santiago, 3810-193 Aveiro, Portugal
2
Physics Faculty, Southern Federal University
, Zorge Street 5, Rostov-on-Don 344090, Russian Federation
3
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
, Vitkevicha Street 1, Pushchino, 142290 Moscow Region, Russian Federation
4
Department of Engineering Sciences and Mathematics, Luleå University of Technology
, SE-97187 Luleå, Sweden
a)
Electronic mail: [email protected]
J. Chem. Phys. 148, 154706 (2018)
Article history
Received:
February 08 2018
Accepted:
March 23 2018
Connected Content
A companion article has been published:
Newly discovered properties of hydroxyapatite’s band structure open doors for medical applications
Citation
Leon A. Avakyan, Ekaterina V. Paramonova, José Coutinho, Sven Öberg, Vladimir S. Bystrov, Lusegen A. Bugaev; Optoelectronics and defect levels in hydroxyapatite by first-principles. J. Chem. Phys. 21 April 2018; 148 (15): 154706. https://doi.org/10.1063/1.5025329
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