Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals

Computational Materials Science

Volumn 27, Issue 1-2, 2003, Pages 81-86

  Eglitis, R I ^a   Kotomin, E A ^b   Borstel, G ^a   Kapphan, S E ^a   Vikhnin, V S ^c  

^a UNIVERSITY OF OSNABRÜCK   (Germany)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c IOFFE INSTITUTE   (Russian Federation)

Author keywords

ABO3 perovskites; Excitons; INDO method; Polarons

Indexed keywords

CHARGE TRANSFER; CRYSTAL ATOMIC STRUCTURE; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; EXCITONS; LIGHT ABSORPTION; LUMINESCENCE; POLARONS;

OPTICAL ABSORPTION ENERGIES;

PEROVSKITE;

EID: 0037370475     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(02)00429-9     Document Type: Conference Paper

References (42)

1. Günter P., Huignard J.-P. Photorefractive Materials and their Applications. Topics in Applied Physics. 61/62:1988;Springer, Berlin.
2. Shiv L., Sorensen J.L., Polzik E.S., Mizel G. Opt. Lett. 20:1995;2270.
3. Hodgson E.R., Zaldo C., Agullo-Lopez F. Solid State Commun. 75:1990;351.
4. Grigorjeva L., Millers D., Kotomin E.A., Polzik E.S. Solid State Commun. 104:1990;327.
5. L. Grigorjeva, D.K. Millers, V. Pankratov, R.T. Williams, R.I. Eglitis, E.A. Kotomin, G. Borstel, Phys. Rev. B, submitted for publication.
6. Kotomin E.A., Christensen N.E., Eglitis R.I., Borstel G. Comput. Mater. Sci. 10:1998;339.
7. Kotomin E.A., Eglitis R.I., Borstel G. Comput. Mater. Sci. 17:2000;290.
8. Hasegawa T., Shirai M., Tanaka K. J. Lumin. 87-89:2000;1217.
9. Kotomin E.A., Eglitis R.I., Borstel G. J. Phys.: Condens. Matter. 12:2000;L557.
10. Koshek G., Kubalek E. Phys. Stat. Solidi A. 79:1983;131.
11. Vikhnin V., Kapphan S.E. Phys. Solid State. 40:1998;834.
12. Vikhnin V.S., Eglitis R.I., Kapphan S.E., Kotomin E.A., Borstel G. Europhys. Lett. 56:2001;702.
13. Vikhnin V.S., Eglitis R.I., Kapphan S.E., Borstel G., Kotomin E.A. Phys. Rev. B. 65:2002;104304.
14. Blasse C. Mater. Res. Bull. 18:1983;525.
15. Cohen R.E. Nature. 358:1992;136.
16. Cohen R.E., Krakauer H. Phys. Rev. B. 42:1990;6416.
17. Rabe K.M., Waghmare U.W. J. Phys. Chem. Solids. 57:1996;1397.
18. Rabe K.M., Waghmare U.W. Phys. Rev. B. 52:1995;13236.
19. Pople J.A., Beveridge D.L. Approximate Molecular Orbital Theory. 1970;McGraw-Hill, New York.
20. Shluger A.L. Theoret. Chim. Acta. 66:1985;355.
21. Stefanovich E., Shidlovskaya E., Shluger A.L., Zakharov M. Phys. Stat. Solidi B. 160:1990;529.
22. Eglitis R.I., Izvekov S.V., Philpott M.R. Comput. Mater. Sci. 17:2000;275.
23. Eglitis R.I., Philpott M.R. Chin. Phys. Lett. 19:2002;389.
24. Devreese J.T., Fomin V.M., Pokatilov E.P., Kotomin E.A., Eglitis R.I., Zhukovskii Yu.F. Phys. Rev. B. 63:2001;184304.
25. Eglitis R.I., Kuklja M.M., Kotomin E.A., Stashans A., Popov A.I. Comput. Mater. Sci. 5:1996;298.
26. Kotomin E.A., Kuklja M.M., Eglitis R.I., Popov A.I. Mater. Sci. Engng. B. 37:1996;212.
27. Stashans A., Kitamura M. Solid State Commun. 99:1996;583.
28. Eglitis R.I., Postnikov A.V., Borstel G. Phys. Rev. B. 54:1996;2421.
29. Eglitis R.I., Postnikov A.V., Borstel G. Phys. Rev. B. 55:1997;12976.
30. Eglitis R.I., Kotomin E.A., Borstel G. J. Phys.: Condens. Matter. 12:2000;L431.
31. Eglitis R.I., Kotomin E.A., Borstel G., Dorfman S. J. Phys.: Condens. Matter. 10:1998;6271.
32. Eglitis R.I., Christensen N.E., Kotomin E.A., Postnikov A.V., Borstel G. Phys. Rev. B. 56:1997;8599.
33. Kotomin E.A., Eglitis R.I., Postnikov A.V., Borstel G., Christensen N.E. Phys. Rev. B. 60:1999;1.
34. Eglitis R.I., Kotomin E.A., Postnikov A.V., Christensen N.E., Korotin M.A., Borstel G. Ferroelectrics. 229:1999;69.
35. Pinto H., Stashans A. Comput. Mater. Sci. 17:2000;73.
36. Stashans A. Mater. Chem. Phys. 68:2001;126.
37. Köhne S., Schirmer O.F., Hesse H., Kool T.W., Vikhnin V.S. J. Supercond. 12:1999;193.
38. H.-J. Reyher, private communication, 2001.
39. Gao M., Kapphan S., Pankrath R., Zhao J. Phys. Stat. Sol. B. 217:2000;999.
40. Vikhnin V.S., Liu H., Jia W., Kapphan S., Eglitis R.I., Usvyat D. J. Lumin. 83-84:1999;109.
41. Vikhnin V.S. Ferroelectrics. 199:1997;25.
42. Vikhnin V.S. Ferroelect. Lett. 25:1999;27.