authors |
Bystrov, VS; Paramonova, EV; Dekhtyar, YD; Bystrova, AV; Pullar, RC; Kopyl, S; Tobaldi, DM; Piccirillo, C; Avakyan, LA; Coutinho, J |
nationality |
International |
journal |
FERROELECTRICS |
author keywords |
Hydroxyapatite; optical band gap energy; density of states; photocatalysis; density functional theory |
keywords |
PHOTOCATALYTIC DEGRADATION |
abstract |
Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared. |
publisher |
TAYLOR & FRANCIS LTD |
issn |
0015-0193 |
year published |
2017 |
volume |
509 |
issue |
1 |
beginning page |
105 |
ending page |
112 |
digital object identifier (doi) |
10.1080/00150193.2017.1294436 |
web of science category |
Materials Science, Multidisciplinary; Physics, Condensed Matter |
subject category |
Materials Science; Physics |
unique article identifier |
WOS:000401196300015
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ciceco authors
impact metrics
journal analysis (jcr 2017):
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journal impact factor |
0.728 |
5 year journal impact factor |
0.590 |
category normalized journal impact factor percentile |
11.956 |
dimensions (citation analysis):
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altmetrics (social interaction):
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