Electron density and energy density view on the atomic interactions in SrTio3

Acta Crystallographica Section B: Structural Science

Volumn 58, Issue 4, 2002, Pages 567-575

  Zhurova, Elizabeth A ^a   Tsirelson, Vladimir G ^b  

^a UNIVERSITY OF TOLEDO   (United States)

^b MENDELEEV UNIVERSITY OF CHEMICAL TECHNOLOGY OF RUSSIA   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0039488507     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768102009692     Document Type: Article

References (71)

1. Abrahams, S. C. & Keve, E. T. (1971). Acta Cryst. A27, 157-165.
2. Abramov, Yu. A. (1997). Acta Cryst. A53, 264-272.
3. Abramov, Yu. A., Tsirelson, V. G., Zavodnik, V. E., Ivanov, S. A. & Brown, I. D. (1995). Acta Cryst. B51, 942-951.
4. Alonso, J. A. & Girifalco, L. A. (1978). Phys. Rev. B, 17, 3735-3743.
5. Arakcheeva, A., Chapius, G., Grinevitch, V. & Shamray, V. (2001). Acta Cryst. B57, 157-162.
6. Bader, R. W. F. (1990). Atoms in Molecules: A Quantum Theory. Oxford: Clarendon Press.
7. Bader, R. F. W. (1994). Phys. Rev. B, 49, 13348-13356.
8. Bader, R. F. W. (1998). J. Phys. Chem. A102, 7314-7323.
9. Bader, R. F. W. & Beddall, P. M. (1972). J. Chem. Phys. 56, 3320-3329.
10. Bader, R. F. W. & Essen, H. J. (1984). Chem. Phys. 80, 1943-1960.
11. Bader, R. F. W. & Preston, H. J. T. (1969). Int. J. Quantum Chem. 3, 327-347.
12. Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147.
13. Blaha, P. & Schwarz, K. (1994). Zeit. Kristallogr. Suppl. 8, S242.
14. Blaha, P., Schwarz, K. & Luitz, J. (1997). Wien97. Vienna University of Technology, Vienna, Austria.
15. Bone, R. G. A. & Bader, R. F. W. (1996). J. Phys. Chem. B100, 10892-10911.
16. Brack, M., Jennings, B. K. & Chu, Y. H. (1976). Phys. Lett. B, 65, 1-4.
17. Brown, I. D. (1991). Chemistry of Electronic Ceramic Materials, edited by P. K. Davies & R. S. Roth, pp. 471-483. Washington: Department of Commerce.
18. Brown, I. D. (1992). Acta Cryst. B48, 553-572.
19. Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.
20. Burfoot, J. C. (1967). Ferroelectrics. An Introduction to the Physical Principles. London: D. van Nostrand Comput. Ltd.
21. Buttner, R. H. & Maslen, E. N. (1992). Acta Cryst. B48, 639-644.
22. Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables, 14, 17-478.
23. Cremer, D. & Kraka, E. (1984). Croat. Chem. Acta, 57, 1259-1281.
24. Dahl, J. P. & Avery, J. (1984). Editors. Local Density Approximations in Quantum Chemistry and Solid State Physics. New York: Plenum Press.
25. Dreizler, R. M. & Gross, E. K. U. (1990). Density Functional Theory. Berlin: Springer-Verlag.
26. Ellis, D. E. (1995). Editor. Density Functional Theory of Molecules, Clusters and Solids. Dordrecht: Kluwer.
27. Espinosa, E., Molins, E. & Lecomte, C. (1998). Chem. Phys. Lett. 285, 170-173.
28. Fuentealba, P. (1997). J. Phys. B, 30, 2039-2045.
29. Grammaticos, B. & Voros, A. (1979). Ann. Phys. 123, 359-380.
30. Hansen, N. (1990). SALLY: MS DOS Program for Calculating Static Deformation or Valence Densities. University of Nancy I, Nancy, France.
31. Hansen, N. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
32. Hirshfeld, F. L. (1977). Theor. Chim. Acta, 44, 129-138.
33. Hohenberg, P. & Kohn, W. (1964). Phys. Rev. B, 136, 864-871.
34. Ikeda, T., Kobayashi, T., Takata, M., Takayama, T. & Sakata, M. (1998). Solid State Ionics, 108, 151.
35. Ivanov, Yu., Zhurova, E. A., Zhurov, V. V., Tanaka, K. & Tsirelson, V. G. (1999). Acta Cryst. B55, 923-930.
36. Jauch, W. & Palmer, A. (1999). Phys. Rev. B, 60, 2961-2963.
37. Keith, T. A., Bader, R. F. W. & Aray, Y. (1996). Int. J. Quantum Chem. 57, 183-198.
38. Kiat, J.-M., Baldinozzi, G., Dunlop, M., Malibert, C., Dkhil, B., Masson, O. & Fernandez-Diaz, M.-T. (2000). J. Phys. Condens. Matter, 12, 8411-8425.
39. Kirzhnits, D. A. (1957). Sov. Phys. JETP, 5, 64-72.
40. Kirzhnits, D. A., Lozovik, Yu. E. & Shpatakovskaya, G. V. (1975). Sov. Phys. Usp. 18, 649-672.
41. Luana, V., Costales, A. & Pendas, A. M. (1997). Phys. Rev. B, 55, 4285-4297.
42. Lundqvist, S. & March, N. H. (1983). Editors. Theory of Inhomogeneous Electron Gas. New York: Plenum Press.
43. Masunov, A. E. & Vyboishchikov, S. F. (1993). XVI Intern. Crystallogr. Congress. Collected Abstracts, p. 380. Beijing.
44. Megaw, H. D. (1952). Acta Cryst. 5, 739-749.
45. Morse, M. & Cairns, S. S. (1969). Critical Point Theory in Global Analysis and Differential Geometry. New York: Academic.
46. Pendas, M. A., Costales, A. & Luana, V. (1997). Phys. Rev. B, 55, 4275-4284.
47. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
48. Protas, J. (1997). MOLDOS96/MOLLY. IBM PC MS DOS updated version. University of Nancy I, Nancy, France.
49. Santos, E. & Villagra, A. (1972). Phys. Rev. B, 6, 3134-3141.
50. Springborg, M. (1997). Editor. Density-Functional Method in Chemistry and Materials Science. Chichester: J. Wiley and Sons.
51. Tsirelson, V. G. (1992). VI. Conference on Crystal Chemistry of Inorganic Compounds. Abstracts, p. 258. L'viv, Ukraine.
52. Tsirelson, V. G. (1999). Acta Cryst. A55 Supplement, Abstract M13.OF.003.
53. Tsirelson, V. G. (2000). Russian Nat. Conf. Cryst. Chem. Abstracts, p. 34. Chernogolovka: Institute of Problems of Chemical Physics.
54. Tsirelson, V. G. (2002). Acta Cryst. B58, 632-639.
55. Tsirelson, V. G. & Ivanov, Yu. (2000). Sagamore XIII. Conference on Charge, Spin and Momentum Densities. Abstracts, p. 104. Institute of Experimental Physics, Byalistok.
56. Tsirelson, V. G., Ivanov, Yu., Zhurova, E. A., Zhurov, V. V. & Tanaka, K. (2000). Acta Cryst. B56, 197-203.
57. Tsirelson, V. G. & Ozerov, R. P. (1996). Electron Density and Bonding in Crystals. Bristol/Philadelphia: Institute of Physics.
58. Weyrich, K. H. & Madenach, R. P. (1990). Ferroelectrics, 111, 9-14.
59. Weyrich, K. H. & Siems, R. (1985). Z. Phys. B61, 63-68.
60. Xu, Y.-N., Ching, W. Y. & French, R. H. (1990). Ferroelectrics, 111, 23-32.
61. Yang, W. (1986). Phys. Rev. A, 34, 4575-4585.
62. Yang, Z.-Z., Liu, S. & Wang, Y. A. (1996). Chem. Phys. Lett. 258, 30-36.
63. Zhurova, E. A. (2000). Sagamore XIII. Conference on Charge, Spin and Momentum Densities. Abstracts, pp. 43-44. Institute of Experimental Physics, Byalistok.
64. Zhurova, E. A. (2001). Unpublished.
65. Zhurova, E. A., Ivanov, Yu., Zavodnik, V. E. & Tsirelson, V. G. (2000). Acta Cryst. B56, 594-600.
66. Zhurova, E. A. & Tsirelson, V. G. (2001). Unpublished.
67. Zhurova, E. A., Zavodnik, V. E., Ivanov, S. A., Syrnikov, P. P. & Tsirelson, V. G. (1993). Z. Naturforsch. 48a, 25-28.
68. Zhurova, E. A., Zavodnik, V. E. & Tsirelson, V. G. (1995). Crystallogr. Rep. 40, 816-823.
69. Zhurova, E. A., Zhurov, V. V. & Tanaka, K. (1999). Acta Cryst. B55, 917-922.
70. Zhurova, E. A., Zuo, J. M. & Tsirelson, V. G. (2001). J. Phys. Chem. Solids, 62, 2143-2146.
71. Zou, P. F. & Bader, R. F. W. (1994). Acta Cryst. A50, 714-725.