Local atomic ordering in BaTaO2N studied by neutron pair distribution function analysis and density functional theory

Chemistry of Materials

Volumn 19, Issue 16, 2007, Pages 4037-4042

  Page, Katharine ^a   Stoltzfus, Matthew W ^b   Kim, Young Il ^b   Proffen, Thomas ^c   Woodward, Patrick M ^b   Cheetham, Anthony K ^a   Seshadri, Ram ^a  

^a University of California

^b OHIO STATE UNIVERSITY   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; NEUTRON DIFFRACTION; NEUTRON SCATTERING; RIETVELD ANALYSIS; TANTALUM COMPOUNDS;

NEUTRON DIFFRACTION RIETVELD ANALYSIS; NEUTRON TOTAL SCATTERING; PAIR DISTRIBUTION FUNCTION ANALYSIS;

BARIUM COMPOUNDS;

EID: 34547940307     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm0709673     Document Type: Article

References (29)

1. Jansen, M.; Letschert, H. P. Nature 2000, 404, 980-982.
2. Kasahara, A.; Nukumizu, K.; Hitoki, G.; Takata, T.; Kondo, J. N.; Hara, M.; Kobayashi, H.; Domen, K. J. Phys. Chem. A 2002, 106, 6750-6753.
3. Marchand, R.; Pors, F.; Laurent, Y.; Regreny, O.; Lostec, J.; Hausonne, J. M. J. Physique 1986, 47 (C-1), 901-905.
4. Pors, F.; Marchand, R.; Laurent, Y.; Bacher, P.; Rouit, G. Mater. Res. Bull. 1988, 25, 1447-1450.
5. Günther, E.; Hagenmayer, R.; Jansen, M. Z. Anorg. Allg. Chem. 2000, 626, 1519-1525.
6. Clarke, S. J.; Guinot, B. P.; Michie, C. W.; Calmont, M. J. C.; Rosseinsky, M. J. Chem. Mater. 2002, 14, 288-294.
7. Clarke, S. J.; Hardstone, K. A.; Michie, C. W.; Rosseinsky, M. J. Chem. Mater. 2002, 14, 2664-2669.
8. Ebbinghaus, S. G.; Weidenkaff, A.; Rachel, A.; Reller, A. Acta Crystallogr., Sect. C 2004, 60, i91-i93.
9. Kim, Y.-I.; Woodward, P. M.; Baba-Kishi, K. Z.; Tai, C. W. Chem. Mater. 2004, 16, 1267-1276.
10. Kim, Y.-I.; Si, W.; Woodward, P. M.; Sutter, E.; Park, S.; Vogt, T. Chem. Mater. 2007, 19, 618-623.
11. Fang, C. M.; de Wijs, J. A.; Orhan, E.; de With, G.; de Groot, R. A.; Hintzen, H. T.; Marchand, R. J. Phys. Chem. Solids 2003, 64, 281-286.
12. Ravel, B.; Kim, Y.-I.; Woodward, P. M.; Fang, C. M. Phys. Rev. B 2006, 73, 184121.
13. Dianoux, A.-J.; Lander, G., Neutron Data Booklet, 2nd ed.; Institut Laue-Langevin: Grenoble, France, 2003.
14. Proffen, Th.; Petkov, V.; Billinge, S. J. L.; Vogt, T. Z. Kristallogr. 2002, 217, 47-50.
15. Egami, T.; Dmowski, W.; Akbas, M.; Davies, P. K. AIP Conf. Proc. 1998, 456, 1.
16. Egami, T.; Teslic, S.; Dmowski, W.; Viehland, D.; Vakhrushev, S. Ferroelectrics 1997, 199, 103-113.
17. Petkov, V.; Gateshki, M.; Niederberger, M.; Ren, Y. Chem. Mater. 2006, 18, 814-821.
18. Egami, T.; Billinge, S. J. L. Underneath the Bragg Peaks: Structural Analysis of Complex Materials: Pergamon Press: Oxford, U.K., 2003.
19. Proffen, Th.; Egami, T.; Billinge, S. J. L.; Cheetham, A. K.; Louca, D.; Parise, J. B. Appl. Phys. A 2002, 74, S163.
20. Larson, A. C.; Von Dreele, R. B. General Structure Analysis System; Los Alamos National Laboratory Report LAUR 86-748; Los Alamos National Laboratory: Los Alamos, NM, 1994. Toby, B. H. J. Appl. Crystallogr. 2001, 34, 210.
21. Peterson, P. F.; Gutmann, M.; Proffen, Th.; Billinge, S. J. L. J. Appl. Crystallogr. 2000, 53, 1192.
22. Proffen, Th.; Billinge, S. J. L. J. Appl. Crystallogr. 1999, 32, 572-575.
23. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matter 2002, 14, 2717-2744.
24. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, G Phys. Rev. B 1992, 46, 6671- 6687.
25. Pfrommer, B. G.; Cote, M.; Louis, S. G.; Cohen, M. L. J. Comput. Phys. 1997, 131, 133-140.
26. Stokes, H. T.; Hatch, D. M. ISOTROPY; software and documentation are available over the internet at http://stokes.byu.edu/tsotropy.html.
27. Shpanchenko, R. V.; Chernaya, V. V.; Tsirlin, A. A.; Chizhov, P. S.; Sklovsky, D. E.; Antipov, E. V.; Khlybov, E. P.; Pomjakushin, V.; Balagurov, A. M.; Medvedeva, J. E.; Kaul, E. E.; Geibel, C. Chem. Mater. 2004, 16, 3267-3273.
28. Brown, I. D. The Chemical Bond in Inorganic Chemistry, The Bond Valence Model; IUCr Monographs on Crystallography 12: Oxford University Press: New York, 2002.
29. BiIc, D. I.; Singh, D. J. Phys. Rev. Lett. 2006, 96, 147602(1-4).