Cr3+-doped fluorides and oxides: Role of internal fields and limitations of the Tanabe - Sugano approach

Journal of Physical Chemistry A

Volumn 115, Issue 46, 2011, Pages 13399-13406

  Trueba, A ^a   Garcia Lastra J M ^b   Garcia Fernandez, P ^a   Aramburu, J A ^a   Barriuso, M T ^a   Moreno, M ^a  

^a UNIVERSITY OF CANTABRIA   (Spain)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING; COVALENCIES; EMISSION TRANSITION; ENERGY DIFFERENCES; EXPERIMENTAL DATA; HIGH-LEVEL AB INITIO CALCULATIONS; HOST LATTICE; IMPURITIES IN; INTERNAL FIELD; LOCAL SYMMETRY; MODEL SYSTEM; OPTICAL SPECTRA; ORBITALS; RACAH PARAMETERS; T S MODELS;

CALCULATIONS; ELECTRIC FIELDS; ELECTRIC PROPERTIES; FLUORINE COMPOUNDS; HYDROSTATIC PRESSURE; PEROVSKITE;

OPTICAL PROPERTIES;

CHROMIUM; FLUORIDE; OXIDE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

CHROMIUM; FLUORIDES; OXIDES; QUANTUM THEORY;

EID: 81555213021     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207249w     Document Type: Article

References (65)

1. Sugano, S.; Tanabe, Y.; Kamimura, H. Multiplets of Transition-Metal Ions in Crystals; Academic Press: New York, 1970.
2. Henderson, B.; Imbush, G. F. Optical Spectroscopy of Inorganic Solids; Oxford Science Publications: Oxford, U.K., 1989.
3. Powell, R. C. Physics of Solid State Laser Materials; Springer: New York, 1998.
4. Jørgensen, C. K. Modern Aspects of Ligand Field Theory; North Holland: Amsterdam, 1971.
5. Mortier, M.; Wang, Q.; Buzaré, J. Y.; Rousseau, M. Phys. Rev. B 1997, 56, 3022
6. Mortier, M.; Gesland, J. Y.; Pirou, B.; Buzaré, J. Y.; Rousseau, M. Opt. Mater. 1994, 4, 115
7. Moreno, M.; García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A. Theor. Chem. Acc. 2007, 118, 665
8. Haussühl, S.; Recker, K.; Leckebus, R. Z. Naturforsch., A: Phys. Sci. 1972, 27, 1022
9. Babel, D.; Tressaud, A. In Inorganic Solid Fluorides; Hagenmuller, P., Ed.; Academic Press: New York, 1985.
10. Burns, R. G. Mineralogical Applications of Crystal Field Theory; Cambridge University Press: Cambridge, 1993.
11. Moreno, M.; Barriuso, M. T.; Aramburu, J. A.; Garcia-Fernandez, P.; Garcia-Lastra, J. M. J. Phys.: Condens. Matter 2006, 18, R315
12. Duarte, M.; Martins, E.; Baldochi, S. L.; Morato, S. P.; Vieira, N. D.; Vieira, M. M. F. Opt. Commun. 1998, 151, 366
13. Mortier, M.; Piriou, B.; Buzare, J. Y.; Rousseau, M.; Gesland, J. Y. Phys. Rev. B 2003, 67, 115126
14. Henke, B.; Secu, M.; Rogulis, U.; Schweizer, S.; Spaeth, J. M. Phys. Status Solidi C 2005, 2, 380
15. Trueba, A.; García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Chem. Phys. 2009, 362, 82
16. Garcia-Lastra, J. M.; Buzare, J. Y.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Phys. Rev. B 2007, 75, 155101
17. Nishimatsu, T.; Terakubo, N.; Mizuseki, H.; Kawazoe, Y.; Pawlak, D. A.; Shimamura, K.; Ichinose, M.; Fukuda, T. Jpn. J. Appl. Phys. 2003, 42, 5082
18. Trueba, A.; García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Phys. Rev. B 2008, 78, 075108
19. García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Phys. Rev. B 2005, 72, 113104
20. J. Phys. Chem. A 2008, 112, 1045.
21. Gaudry, E.; Sainctavit, P.; Juillot, F.; Bondioli, F.; Ohresser, P.; Letard, I. Phys. Chem. Miner. 2006, 32, 710
22. Gaudry, E.; Cabaret, D.; Brouder, C.; Letard, I.; Rogalev, A.; Wilhlem, F.; Jaouen, N.; Sainctavit, P. Phys. Rev. B 2007, 76, 094110
23. Jahren, A. H.; Kruger, M. B.; Jeanloz, R. J. J. Appl. Phys. 1992, 71, 1579
24. Wood, D. L. J. Chem. Phys. 1965, 42, 3404
25. Fonger, W. H.; Struck, C. W. Phys. Rev. B 1974, 11, 3251
26. Duclos, S.; Vohra, Y. K.; Ruoff, A. L. Phys. Rev. B 1990, 41, 5372
27. Freire, P. T. C.; Pilla, O.; Lemos, V. Phys. Rev. B 1994, 49, 9232
28. Dolan, J. F.; Rinzler, A. G.; Kappers, L. A.; Bartram, R. H. J. Phys. Chem. Solids 1992, 53, 905-912
29. Sanz-Ortiz, M. N.; Rodriguez, F.; Hernández, I.; Valiente, R.; Kück, S. Phys. Rev. B 2010, 81, 045114
30. Patel, J. L.; Davies, J. J.; Cavenett, B. C.; Takeuchi, H.; Horai, H. J. Phys. C 1976, 9, 129
31. Studzinski, P.; Spaeth, J. M. Phys. Status Solidi B 1986, 136, 735
32. Du Varney, R. C.; Niklas, J. R.; Spaeth, J. M. Phys. Status Solidi B 1981, 103, 329
33. Binois, M.; Leble, A.; Rousseau, J. J.; Fayet, J. C. J. Phys. Colloq. 1973, C9 (34) 285
34. Takeuchi, H.; Arakawa, M.; Aoki, H.; Yosida, T.; Horai, K. J. Phys. Soc. Jpn. 1982, 51, 3166
35. Garcia-Fernandez, P.; Trueba, A.; García-Cueto, B.; Aramburu, J. A.; Barriuso, M. T.; Moreno, M. Phys. Rev. B 2011, 83, 125123
36. Kohn, W. Many Body Physics; Gordon and Breach: New York, 1968.
37. Resta, R. Eur. Phys. J. B 2011, 79,121
38. Reinen, D. Struct. Bonding 1969, 6, 30
39. Jeck, R. K.; Krebs, J. J. Phys. Rev. B 1972, 5, 1677
40. Laurance, N.; McIrvine, E. C.; Lambe, J. J. Phys. Chem. Solids 1962, 23, 515
41. Weil, J. A.; Bolton, J. R.; Werz, J. E. Electron Paramagnetic Resonance; Wiley: New York, 1964.
42. Bravo, D.; Bottcher, R. J. Phys.: Condens. Matter 1992, 4, 7295
43. García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. J. Phys.: Condens. Matter 2010, 22, 155502
44. Andersson, K.; Malmqvist, P. A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218
45. Andersson, K.; Aquilante, F.; Barysz, M.; Bednarz, E.; Bernhardsson, A.; Blomberg, M. R. A.; Carissan, Y.; Cooper, D. L.; Cossi, M.; Devarajan, A.; De Vico, L.; Ferré, N.; Fülscher, M. P.; Gaenko, A.; Gagliardi, L.; Ghigo, G.; de Graaf, C.; Hess, B. A.; Hagberg, D.; Holt, A.; Karlström, G.; Krogh, J. W.; Lindh, R.; Malmqvist, P.-Å.; Nakajima, T.; Neogrády, P.; Olsen, J.; Pedersen, T. B.; Raab, J.; Reiher, M.; Roos, B. O.; Ryde, U.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stalring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O.; Wolf, A. MOLCAS 7.0; Lund University: Sweden, 2007.
46. Roos, B. O. New Challenges in Computational Quantum Chemistry; Broer, R.; Aerts, P. J. C.; Bagus, P. S., Eds.; Groningen: Netherlands, 1994; p 12.
47. Piken, A. G.; Van Gool, W. Ewald Program; Technical Report SL 68-10 for Ford Motor Co. 1968.
48. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931
49. Vosko, S. H.; Wild, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200
50. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
51. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
52. Trueba, A.; Garcia-Fernandez, P.; Garcia-Lastra, J. M.; Aramburu, J. A.; Barriuso, M. T.; Moreno, M. J. Phys. Chem A 2011, 115, 1423
53. Wood, D. L.; Imbusch, G. F.; Macfarlane, R. M.; Kisliuk, P.; Larkin, D. M. J. Chem. Phys. 1968, 48, 5255
54. Syassen, K. High Press. Res. 2008, 28, 75
55. Griffith, J. S. The Theory of Transition Metal Ions; Cambridge University Press: Cambridge, U.K., 1961.
56. Florez, M.; Seijo, L.; Pueyo, L. Phys. Rev. B 1986, 34, 1200
57. Sugano, S.; Shulman, R. G. Phys. Rev. 1963, 130, 517
58. Emery, J.; Leble, A.; Fayet, J. C. J. Phys. Chem. Solids 1981, 42, 789
59. Barandiarán, Z.; Pueyo, L. J. Chem. Phys. 1983, 79, 1926
60. Pierloot, K.; Van Praet, E.; Vanquickenborne, L. G. J. Chem. Phys. 1992, 96, 41
61. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
62. Curie, D.; Barthou, C.; Canny, B. J. Chem. Phys. 1974, 61, 3048
63. Brik, M. G.; Ogasawara, K. Phys. Rev. B 2006, 74, 045105
64. Garcia-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Phys. Rev. B 2008, 78, 085117
65. Marshall, W.; Stuart, R. Phys. Rev. 1961, 123, 2048