A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations

Computational Materials Science

Volumn 10, Issue 1-4, 1998, Pages 339-345

  Kotomin, E A ^a,b   Christensen, N E ^b   Eglitis, R I ^a,c   Borstel, G ^c  

^a UNIVERSITY OF LATVIA   (Latvia)

^b AARHUS UNIVERSITY   (Denmark)

^c UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

Ab initio; Defects; F center; Ferroelectrics; KNbO3; Quantum chemistry

Indexed keywords

CRYSTAL DEFECTS; ELECTRONIC STRUCTURE; NIOBIUM COMPOUNDS; OXIDES; POINT DEFECTS; QUANTUM THEORY;

AB INITIO METHODS; POTASSIUM NIOBATE; SEMI-EMPIRICAL METHODS;

FERROELECTRIC MATERIALS;

EID: 0032003742     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(97)00134-1     Document Type: Article

References (43)

1. A.V. Postnikov, T. Neumann, G. Borstel and M. Methfessel, Phys. Rev. B 48 (1993) 5910; A.V. Postnikov and G. Borstel, Phys. Rev. B 50 (1994) 16 403.
2. A.V. Postnikov, T. Neumann, G. Borstel and M. Methfessel, Phys. Rev. B 48 (1993) 5910; A.V. Postnikov and G. Borstel, Phys. Rev. B 50 (1994) 16 403.
3. A.V. Postnikov, T. Neumann and G. Borstel, Phys. Rev. B 50 (1994) 758.
4. O.K. Andersen, Phys. Rev. B 12 (1975) 3060.
5. R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 49 (1994) 5828.
6. W. Zhong, R.D. King-Smith and D. Vanderbilt, Phys. Rev. Lett. 72 (1994) 3618.
7. D.J. Singh and L.L. Boyer, Ferroelectrics 136 (1992) 95; D.J. Singh, Phys. Rev. B 53 (1996) 176.
8. D.J. Singh and L.L. Boyer, Ferroelectrics 136 (1992) 95; D.J. Singh, Phys. Rev. B 53 (1996) 176.
9. R. Yu and H. Krakauer, Phys. Rev. Lett. 74 (1995) 4067.
10. D.J. Singh, Ferroelectrics 164 (1995) 143.
11. H. Donnerberg and M. Exner, Phys. Rev. B 49 (1994) 3746.
12. E. Stefanovich, E. Shidlovskaya, A. Shluger and M. Zakharov, Phys. Stat. Sol. B 160 (1990) 529.
13. A. Shluger and E. Stefanovich, Phys. Rev. B 42 (1990) 9664.
14. E.A. Kotomin, M.M. Kuklja, R.I. Eglitis and A.I. Popov, Mater. Sci. and Eng. B 37 (1996) 212.
15. E.A. Kotomin, A. Stashans, L.N. Kantorovich, A.I. Lifshitz, A.I. Popov, I.A. Tale and J.-L. Calais, Phys. Rev. B 51 (1995) 8770.
16. A. Stashans, S. Lunell, R. Bergström, A. Hagfeldt and S.-E. Lindqvist, Phys. Rev. B 53 (1996) 159.
17. R.I. Eglitis, A.V. Postnikov and G. Borstel, Phys. Rev. B 54 (1996) 2421.
18. R.I. Eglitis, A.V. Postnikov and G. Borstel, Proc. SPIE 2867 (1997) 150.
19. P. Günter and J.-P. Huignard, eds., Photorefractive Materials and Their Application, Topics in Applied Physics, Vols. 61, 62 (Springer, Berlin, 1988).
20. L. Shiv, J.L. Sørensen, E.S. Polzik and G. Mizell, Optics Lett. 20 (1995) 2271.
21. J.H. Crawford Jr., Nucl. Inst. Meth. B 1 (1984) 159; J.-M. Spaeth, J.R. Niklas and R.H. Bartram, Structural Analysis of Point Defects in Solids, Springer Series in Solid State Sciences, Vol. 43 (Springer, Berlin, 1993).
22. J.H. Crawford Jr., Nucl. Inst. Meth. B 1 (1984) 159; J.-M. Spaeth, J.R. Niklas and R.H. Bartram, Structural Analysis of Point Defects in Solids, Springer Series in Solid State Sciences, Vol. 43 (Springer, Berlin, 1993).
23. E.R. Hodgson, C. Zaldo and F. Agullo-López, Sol. State Comm. 75 (1990) 351.
24. E.A. Kotomin, R.I. Eglitis and A.I. Popov, J. Phys.: Cond. Matt. 9 (1997) 315; R.J. Eglitis, N.E. Christensen, E.A. Kotomin, A.V. Postnikov and G. Borstel, Phys. Rev. B 56 (1997), in press.
25. E.A. Kotomin, R.I. Eglitis and A.I. Popov, J. Phys.: Cond. Matt. 9 (1997) 315; R.J. Eglitis, N.E. Christensen, E.A. Kotomin, A.V. Postnikov and G. Borstel, Phys. Rev. B 56 (1997), in press.
26. A. Stashans, E.A. Kotomin and J.-L. Calais, Phys. Rev. B 49 (1994) 14854.
27. A.W. Hewat, J. Phys. C 6 (1973) 2559.
28. S.A. Prosandeyev, A.V. Fisenko, A.I. Riabchinski, A.I. Osipenko, I.P. Raevski and N. Safontseva. J. Phys.: Cond. Matter 8 (1996) 6705; S.A. Prosandeyev and I.A. Osipenko, Phys. Stat. Sol. B 192 (1995) 37; S.A. Prosandeyev, M.N. Teslenko and A.V. Fisenko, J. Phys.: Cond. Matter 5 (1993) 9327.
29. S.A. Prosandeyev, A.V. Fisenko, A.I. Riabchinski, A.I. Osipenko, I.P. Raevski and N. Safontseva. J. Phys.: Cond. Matter 8 (1996) 6705; S.A. Prosandeyev and I.A. Osipenko, Phys. Stat. Sol. B 192 (1995) 37; S.A. Prosandeyev, M.N. Teslenko and A.V. Fisenko, J. Phys.: Cond. Matter 5 (1993) 9327.
30. S.A. Prosandeyev, A.V. Fisenko, A.I. Riabchinski, A.I. Osipenko, I.P. Raevski and N. Safontseva. J. Phys.: Cond. Matter 8 (1996) 6705; S.A. Prosandeyev and I.A. Osipenko, Phys. Stat. Sol. B 192 (1995) 37; S.A. Prosandeyev, M.N. Teslenko and A.V. Fisenko, J. Phys.: Cond. Matter 5 (1993) 9327.
31. K. Doll, M. Dalg and P. Fulde, Phys. Rev. B 52 (1995) 4842.
32. J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) 5048.
33. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
34. M. Methfessel, Phys. Rev. B 38 (1988) 1537.
35. A. Svane, E.A. Kotomin and N.E. Christensen, Phys. Rev. B 53 (1996) 24.
36. T. Brudevoll, E.A. Kotomin and N.E. Christensen, Phys. Rev. B 53 (1996) 7731.
37. R.A. Evarestov and L.A. Lovchikov, Phys. Stat. Sol. B 93 (1977) 469.
38. M.E. Lines, Phys. Rev. B 2 (1970) 698.
39. R.I. Eglitis, M.M. Kuklja, E.A. Kotomin, A. Stashans and A.I. Popov, Comput. Mater. Sci. 5 (1996) 298.
40. G.G. DeLeo, J.L. Dobson, M.F. Masters and L.H. Bonjack, Phys. Rev. B 37 (1988) 8394.
41. K.L. Sweeney, L.E. Halliburton, D.A. Bryan, R.R. Rice, R. Gerson and H.E. Tomaschke, J. Appl. Phys. 57 (1985) 1036.
42. T. Varnhorst, O.F. Schirmer, H. Kröse, R. Scharfschwerdt and Th. W. Kool, Phys. Rev. B 53 (1996) 116.
43. K.L. Yip and W.B. Fowler, Phys. Rev. B 11 (1975) 2327.