Optoelectronics and defect levels in hydroxyapatite by first-principles

Calcium hydroxyapatite-based photocatalysts for environment remediation: Characteristics, performances and future perspectives

(2017) C. Piccirillo et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Fabrication of chemically modified graphene oxide/nano hydroxyapatite composite for adsorption and subsequent photocatalytic degradation of aureomycine hydrochloride

(2017) T.S. Anirudhan et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Ferroelectric polarization of hydroxyapatite from density functional theory

(2017) Shunbo Hu et al.   RSC Advances

First-principles study on structural, electronic, vibrational and thermodynamic properties of Sr10(PO4)6X2 (X = F, Cl, Br)

(2017) Zhihong Yuan et al.   RSC Advances

Apatite Glass-Ceramics: A Review

(2017) Tomas Duminis et al.   Frontiers in Materials

Oxygen vacancies, the optical band gap (Eg) and photocatalysis of hydroxyapatite: Comparing modelling with measured data

(2016) V.S. Bystrov et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Photodegradation of pharmaceutical persistent pollutants using hydroxyapatite-based materials

(2016) E. Márquez Brazón et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Hydroxyapatite substituted by transition metals: experiment and theory

(2016) M. E. Zilm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

(2015) Edgar A. Engel et al.   JOURNAL OF CHEMICAL PHYSICS

Computational study of hydroxyapatite structures, properties and defects

(2015) V S Bystrov et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

(2014) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS

Electrostatics-based finite-size corrections for first-principles point defect calculations

(2014) Yu Kumagai et al.   PHYSICAL REVIEW B

Greener photocatalysts: Hydroxyapatite derived from waste mussel shells for the photocatalytic degradation of a model azo dye wastewater

(2013) Jun Haslinda Shariffuddin et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

Controlling of dielectrical and optical properties of hydroxyapatite based bioceramics by Cd content

(2013) Omer Kaygili et al.   POWDER TECHNOLOGY

Ferroelectric Polarization in Nanocrystalline Hydroxyapatite Thin Films on Silicon

(2013) S. B. Lang et al.   Scientific Reports

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Band gap and photocatalytic properties of Ti-substituted hydroxyapatite: Comparison with anatase-TiO2

(2011) Mineharu Tsukada et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Computational and experimental studies of size and shape related physical properties of hydroxyapatite nanoparticles

(2011) V S Bystrov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study of the biomineral hydroxyapatite

(2011) Alexander Slepko et al.   PHYSICAL REVIEW B

The 390cm−1 feature of polycrystalline hematite—An optical crystallite size effect

(2009) Thomas G. Mayerhöfer et al.   ICARUS

Application of calcium phosphatenanoparticles in biomedicine

(2009) M. Epple et al.   JOURNAL OF MATERIALS CHEMISTRY

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS