Surface modified hydroxyapatites with various functionalized nanostructures: Computational studies of the vacancies in HAp

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