Ab initio calculations on the local structure and the 4f-5d absorption and emission spectra of Ce3 +-doped YAG

Journal of Luminescence

Volumn 128, Issue 8, 2008, Pages 1248-1254

  Gracia, Jose ^a   Seijo, Luis ^b,c   Barandiarán, Zoila ^b,c   Curulla, Daniel ^a   Niemansverdriet, Hans ^a   van Gennip, Wouter ^d  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c INSTITUTO NICOLÁS CABRERA   (Spain)

^d PHILIPS LIGHTING   (Netherlands)

Author keywords

4f 5d Spectra; Ab initio; Absorption; Ce (3 +); Emission; Local structure; Spin orbit; YAG

Indexed keywords

ABSORPTION SPECTRA; COMPUTER SIMULATION; LUMINESCENCE; QUANTUM CHEMISTRY; RELAXATION PROCESSES;

AB INITIO CALCULATIONS; LOCAL SYMMETRY; RELATIVE INTENSITIES; STOKES SHIFT;

CERIUM;

EID: 43049161274     PISSN: 00222313     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jlumin.2007.12.027     Document Type: Article

References (42)

1. Justel T., Nikol H., and Ronda C. Angew. Chem. Int. Ed. 37 (1998) 3085
2. Tsao J.Y. IEEE Circuits Devices 20 (2004) 28
3. Nakamura S., and Fasol G. The Blue Laser Diode: GaN Based Light Emitters and Lasers (1997), Springer, Berlin
4. Schlotter P., Schmidt R., and Schneider J. Appl. Phys. A 64 (1997) 417
5. Seijo L., and Barandiarán Z. J. Chem. Phys. 118 (2003) 5335
6. Tanner P.A., Mak C.S.K., Edelstein N.M., Murdoch K.M., Liu G., Huang J., Seijo L., and Barandiarán Z. J. Am. Chem. Soc. 125 (2003) 13225
7. Ruipérez F., Barandiarán Z., and Seijo L. J. Chem. Phys. 123 (2005) 244703
8. Seijo L., and Barandiarán Z. J. Chem. Phys. 115 (2001) 5554
9. Barandiarán Z., and Seijo L. J. Chem. Phys. 118 (2003) 7439
10. Ordejón B., Seijo L., and Barandiarán Z. J. Chem. Phys. 123 (2005) 204502
11. Ordejón B., Karbowiak M., Seijo L., and Barandiarán Z. J. Chem. Phys. 125 (2006) 074511
12. Ordejón B., Seijo L., and Barandiarán Z. J. Chem. Phys. 126 (2007) 194712
13. Roos B.O., Taylor P.R., and Siegbahn P.E.M. Chem. Phys. 48 (1980) 157
14. Siegbahn P.E.M., Heiberg A., Roos B.O., and Levy B. Phys. Scr. 21 (1980) 323
15. Siegbahn P.E.M., Heiberg A., Almlöf J., and Roos B.O. J. Chem. Phys. 74 (1981) 2384
16. Andersson K., Malmqvist P.-A., Roos B.O., Sadlej A.J., and Wolinski K. J. Phys. Chem. 94 (1990) 5483
17. Andersson K., Malmqvist P.-A., and Roos B.O. J. Chem. Phys. 96 (1992) 1218
18. Zaitsevskii A., and Malrieu J.P. Chem. Phys. Lett. 233 (1995) 597
19. Finley J., Malmqvist P.-A., Roos B.O., and Serrano-Andrés L. Chem. Phys. Lett. 288 (1998) 299
20. Huzinaga S., Seijo L., Barandiarán Z., and Klobukowski M. J. Chem. Phys. 86 (1987) 2132
21. Barandiarán Z., and Seijo L. J. Chem. Phys. 89 (1988) 5739
22. Barandiarán Z., and Seijo L. Can. J. Chem. 70 (1992) 409
23. Seijo L. J. Chem. Phys. 102 (1995) 8078
24. Seijo L., and Barandiarán Z. In: Leszczyński J. (Ed). Computational Chemistry: Reviews of Current Trends vol. 4 (1999), World Scientific, Singapore 55
25. Euler F., and Bruce J.A. Acta Crystallogr. 19 (1965) 971
26. Detailed core and embedding AIMP data libraries in electronic format are available from the authors upon request or directly at the address 〈http://www.uam.es/quimica/aimp/Data/-AIMPLibs.html〉. See also Ref. [32].
27. Evjen H.M. Phys. Rev. 39 (1932) 675
28. Seijo L., Barandiarán Z., and Ordejón B. Mol. Phys. 101 (2003) 73
29. Seijo L., Barandiarán Z., and Harguindey E. J. Chem. Phys. 114 (2001) 118
30. Dunning T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry (1977), Plenum, New York
31. Andzelm J., Klobukowski M., Radzio-Andzelm E., Sakai Y., and Tatewaki H. In: Huzinaga S. (Ed). Gaussian Basis Sets for Molecular Calculations (1984), Elsevier, Amsterdam
32. Karlström G., Lindh R., Malmqvist P.A., Roos B.O., Ryde U., Veryazov V., Widmark P.O., Cossi M., Schimmelpfennig B., Neogrady P., and Seijo L. Comput. Mater. Sci. 28 (2003) 22
33. Llusar R., Casarrubios M., Barandiarán Z., and Seijo L. J. Chem. Phys. 105 (1996) 5321
34. Vallet V., Maron L., Teichteil C., and Flament J.-P. J. Chem. Phys. 113 (2000) 1391
35. Babin V., Blazek K., Krasnikov A., Nejezchleb K., Nikl M., Savikhina T., and Zazubovich S. Phys. Status Solidi C 2 (2005) 97
36. Blasse G., and Bril A. J. Chem. Phys. 47 (1967) 5139
37. Zorenko Y.V., Konstankevych I.V., Mikhailin V.V., Kolobanov V.N., and Spassky D.A. Opt. Spectrosc. 96 (2004) 390
38. Zorenko Y., Gorbenko V., Konstankevych I., Voloshinovskii A., Stryganyuk G., Mikhailin V., Kolobanov V., and Spassky D. J. Lumin. 114 (2005) 85
39. Heller E.J. J. Chem. Phys. 62 (1975) 1544
40. Heller E.J. Acc. Chem. Res. 14 (1981) 368
41. Zink J.I., and Shin K.S. Molecular Distortions in Excited Electronic States Determined from Electronic and Resonance Raman Spectroscopy, Advances in Photochemistry vol. 16 (1991), Wiley, New York pp. 119-214
42. Zhao G.J., Zeng X.H., Xu J., Zhou S.M., and Zhou Y.Z. Phys. Status Solidi A 199 (2003) 355