Structure and stability of hydroxyapatite: Density functional calculation and Rietveld analysis

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 9, 2005, Pages

  Haverty, Donncha ^a   Tofail, Syed A M ^a   Stanton, Kenneth T ^a,b   McMonagle, James B ^a  

^a UNIVERSITY OF LIMERICK   (Ireland)

^b UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROXYAPATITE;

AB INITIO CALCULATION; ARTICLE; BIREFRINGENCE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; PHYSICAL CHEMISTRY; STRUCTURE ANALYSIS;

EID: 20344379671     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.094103     Document Type: Article

References (30)

1. D. McConnell, Apatite (Springer-Verlag, Wien, 1973).
2. M. I. Kay, R. A. Young, and A. S. Posner, Nature (London) 204, 1050 (1964).
3. J. C. Elliot, P. E. Mackie, and R. A. Young, Science 180, 1055 (1973).
4. J. C. Elliot, Structure and Chemistry of the Apatites and Other Calcium Phosphates (Elsevier, Amsterdam, 1994).
5. M. Greenblatt and J. H. Pifer, J. Chem. Phys. 66, 559 (1977).
6. N. Hitmi, C. LaCabanne, and R. A. Young, J. Phys. Chem. Solids 45, 701 (1984).
7. K. Sudarsanan and R. A. Young, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B25, 1534 (1969).
8. J. M. Hughes, M. Cameron, and K. D. Crowley, Am. Mineral. 74, 870 (1989).
9. H. Suda, M. Yashima, M. Kakihana, and M. Yoshimura, J. Phys. Chem. 99, 6752 (1995).
10. H. Takahashi, M. Yashima, M. Kakihana, and M. Yoshimura, Thermochim. Acta 371, 53 (2001).
11. N. Hitmi, C. LaCabanne, and R. A. Young, J. Phys. Chem. Solids 49, 541 (1988).
12. S. Nakamura, R. Otsuka, H. Aoki, M. Akao, N. Miura, and T. Yamamoto, Thermochim. Acta 165, 57 (1990).
13. A. T. Sanger and W. F. Kuhs, Z. Kristallogr. 199, 123 (1992).
14. L. Calderin, M. J. Scott, and A. Rubio, Phys. Rev. B 67, 134106 (2003).
15. N. H. de Leeuw, Phys. Chem. Chem. Phys. 4, 3865 (2002).
16. G. Treboux, P. Layrolle, N. Kanzaki, K. Onuma, and A. Ito, J. Am. Chem. Soc. 122, 8323 (2000).
17. G. Treboux, P. Layrolle, N. Kanzaki, K. Onuma, and A. Ito, J. Phys. Chem. A 104, 5111 (2000).
18. E. J. Amis and J. Rumble, Certificate of analysis, SRM 2910: Calcium hydroxyapatite (National Institute of Standards and Technology, Gaithersburg, MD, 2003).
19. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
20. H. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976).
21. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
22. W. H. Baur, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B30, 1195 (1974).
23. D. B. Wiles and R. A. Young, J. Appl. Crystallogr. 14, 149 (1981).
24. H. Morgan, R. M. Wilson, J. C. Elliot, S. E. P. Dowker, and P. Anderson, Biomaterials 21, 617 (2000).
25. S. Nakamura, H. Takeda, and K. Yamashita, J. Appl. Phys. 89, 5386 (2001).
26. N. A. Zakharov and V. P. Orlovskiǐ, Tech. Phys. Lett. 27, 629 (2001).
27. V. P. Orlovskiǐ, N. A. Zakharov, and A. A. Ivanov, Inorg. Mater. 32, 654 (1996).
28. I. M. Kalogeras, A. Vassilikou-Dova, and A. Katerinopoulou, J. Appl. Phys. 92, 406 (2002).
29. W. T. Lee, M. T. Dove, and E. K. H. Salje, J. Phys.: Condens. Matter 12, 9829 (2000).
30. Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121-3752, USA.