DENSITY FUNCTIONAL THEORY STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF PURE AND MAGNESIUM DOPED Î’-TRICALCIUM PHOSPHATE COMPOUND
DOI:
https://doi.org/10.11113/jt.v78.7487Keywords:
Density Functional Theory, β_Tri-Calcium Phosphate, Electronic Properties, Biomaterial, Optical PropertiesAbstract
 β-Tri-calcium phosphate material (β-TCP), have attract a wide interest in the material science and medical science applications, due to its excellent biocompatibility and its identical chemical compositions to the natural teeth and bones. For that reason, (β-TCP) compound is widely used as biocompatible ceramics in medical and dental science applications. However, research shows that, pure β-TCP material has lower ability to stimulate the growth of natural bone and teeth as needed. Therefore, in order to address this deficiency magnesium impurity is used to replace calcium in the matrix of pure β-TCP to enhance its electronic and optical properties which are not present in the pure one. Thereby, its biological performance becomes improved. By changing the chemical composition of β-TCP to be similar to the mineral compositions of the natural teeth and bones. This will give more insight in fabrication of biomaterial devices for replacing, repairing and rebuilding the broken or damaged human teeth and bones. Here, we present the study of compound β-TCP using density functional theory (DFT). For the calculations, we used full potential linear augmented plane wave method (FPL-APW), along with generalized gradient approximations (GGA) potential. The band gap values of 5.2 eV and 3.4 eV are obtained for the pure and Mg-doped β-TCP, respectively. These results are in good agreement with the experimental values. Our results show peaks which correspond to the refractive index, complex dielectric function, optical conductivity, optical reflectivity, extinction coefficient, absorption efficient, and electron energy loss. These peaks are shifted towards the higher energy values for the pure and Mg-doped β-TCP material. The obtained results have more significance for increasing the quality of electronic and optical properties of this material and offer more evidences to synthesize enhanced β-TCP material for dental and medical applications.
References
S. Quillard, M. Paris, P. Deniard, R. Gildenhaar, G. Berger, L. Obadia, J.-M. Bouler. 2011. Structural and Spectroscopic Characterization of a Series of Potassium-and/or Sodium-substituted β-tricalcium Phosphate. Acta Biomaterialia. 7: 1844-1852.
S. Best, A. Porter, E. Thian, J. Huang. 2008. Bioceramics: Past, Present and for the Future. Journal of the European Ceramic Society. 28: 1319-1327.
F.H. Albee.1920. Studies in Bone Growth: Triple Calcium Phosphate as a Stimulus to Osteogenesis. Annals of surgery. 71: 32.
A. Sáenz, E. Rivera, W. Brostow, V.M. Castano. 1999. Ceramic Biomaterials: An Introductory Overview. Journal of Materials Education. 21: 267-276.
M. Bohner. 2000. Calcium Orthophosphates in Medicine: from Ceramics to Calcium Phosphate Cements. Injury. 31: D37-D47.
M. Vallet-RegÃ, J. M. González-Calbet. 2004. Calcium Phosphates as Substitution of Bone Tissues. Progress in Solid State Chemistry. 32: 1-31.
R. Z. LeGeros, J. P. LeGeros. 2006. Calcium phosphate Biomaterials: An Update. Int J Oral-Med Sci. 4: 117-123.
F. Ren, Y. Leng, R. Xin, X. Ge. 2010. Synthesis, characterization and Ab Initio Simulation of Magnesium-Substituted Hydroxyapatite. Acta Biomaterialia. 6: 2787-2796.
H. Matsuno, A. Yokoyama, F. Watari, M. Uo, T. Kawasaki. 2001. Biocompatibility and Osteogenesis of Refractory Metal Implants, Titanium, Hafnium, Niobium, Tantalum and Rhenium. Biomaterial. 22: 1253-1262.
J. M. Bouler, M. Trécant, J. Delécrin, J. Royer, N. Passuti, G. Daculsi. 1996. Macroporous Biphasic Calcium Phosphate Ceramics: Influence of Five Synthesis Parameters on Compressive Strength. Journal of Biomedical Materials research. 32: 603-609.
W. Zheng. 2011. Preparation and Characterisation of Tri-Calcium Phosphate Scaffolds With Tunnel-Like Macro-Pores for Bone Tissue Engineering.
D. Koller, F. Tran, P. Blaha. 2011. Merits and limits of the Modified Becke-Johnson Exchange Potential. Physical Review B. 83: 195134.
D. Koller, F. Tran, P. Blaha. 2012. Improving the Modified Becke-Johnson Exchange Potential. Physical Review B. 85: 155109.
H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens. 2012. Electronic Structure of Transparent Oxides with the Tran–Blaha Modified Becke–Johnson Potential. Journal of Physics: Condensed Matter. 24: 205503.
D.J. Singh. 2010. Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional, Physical Review B. 82: 205102.
F. Tran, P. Blaha. 2009. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential. Physical review letters. 102: 226401.
M. Yousaf, M. A. Saeed, A. R. M. Isa, A. Shaari, H. R. Aliabad. 2012. Electronic Band Structure and Optical Parameters of Spinel SnMg2O4 by Modified Becke—Johnson Potential. Chinese Physics Letters. 29: 107401.
K. Schwarz, P. Blaha, G. Madsen. 2002. Electronic structure Calculations of Solids Using the WIEN2k package For Material Sciences. Computer Physics Communications. 147: 71-76.
N. Godbout, D. R. Salahub, J. Andzelm, E. Wimmer. 1992. Optimization of Gaussian-type Basis Sets for Local Spin Density Functional Calculations. Part I. Boron Through Neon, Optimization Technique and Validation. Canadian Journal of Chemistry. 70: 560-571.
W. Zhu, P. Wu. 2004. Surface Energetics of Hydroxyapatite: a DFT Study. Chemical Physics Letters. 396: 38-42.
J. Czernek, R. Fiala, V.r. Sklenář. 2000. Hydrogen Bonding Effects on the 15N and 1H Shielding Tensors in Nucleic Acid Base Pairs. Journal of Magnetic Resonance. 145: 142-146.
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz. 2011. Institute of Mater. Chem. TU Vienna.
J. C. Garcia, L. Scolfaro, A. Lino, V. Freire, G. Farias, C. Silva, H. L. Alves, S. Rodrigues, E. da Silva Jr. 2006. Structural, Electronic, and Optical Properties of Zro2 from Ab Initio Calculations. Journal of Applied Physics. 100: 104103.
M. Yashima, A. Sakai, T. Kamiyama, A. Hoshikawa. 2003. Crystal Structure Analysis of β-tricalcium Phosphate Ca3(PO4)2by Neutron Powder Diffraction. Journal of Solid State Chemistry. 175: 272-277.
H. Rahnamaye Aliabad, M. Kheirabadi. 2014. Thermoelectricity and Superconductivity in Pure and doped Bi2 Te3 with Se. Physica B: Condensed Matter. 433: 157-164.
M. Fox, G. F. Bertsch. 2002. Optical Properties Of Solids. American Journal of Physics. 70: 1269-1270.
Downloads
Published
Issue
Section
License
Copyright of articles that appear in Jurnal Teknologi belongs exclusively to Penerbit Universiti Teknologi Malaysia (Penerbit UTM Press). This copyright covers the rights to reproduce the article, including reprints, electronic reproductions, or any other reproductions of similar nature.
