Density functional embedding approach to the Mn impurities in NaBr crystals

International Journal of Quantum Chemistry

Volumn 79, Issue 1, 2000, Pages 34-46

  Quintanar, Carlos ^a,c   Garcia, Marco ^a   Martinez, Mayra ^a   Castro, Miguel ^a   Boldu, J L ^a   Muñoz, Eduardo ^a   Taylor, Peter R ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; CRYSTAL IMPURITIES; CRYSTAL LATTICES; CRYSTAL SYMMETRY; ELECTRONIC STRUCTURE; ELECTROSTATICS; MANGANESE; POINT DEFECTS; POTENTIAL ENERGY; RELAXATION PROCESSES;

DENSITY FUNCTIONAL EMBEDDING METHOD; DENSITY FUNCTIONAL THEORY; SODIUM BROMIDE;

SODIUM COMPOUNDS;

EID: 0033691555     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)79:1<34::AID-QUA5>3.0.CO;2-C     Document Type: Article

References (52)

1. Ma, D. P.; Ellis, D. E. J Luminescence 1997, 71, 329.
2. Shulman, J. H.; Compton, W. D. International Series of Monographs on Solid State Physics; Pergamon: New York, 1962.
3. Powell, R. C. In Atomic and Molecular, Optical Physics Handbook, Gordon, W. F., Ed.; Drake AIP Press: Woodbury, NY, 1996; p. 799.
4. Yahagi, Y; Yagi, T.; Yamawaki, H.; Aoki, K. Solid State Commun 1994, 89, 945.
5. Emura, S.; Masunaga, S. Phys Rev B 1994, 49, 849.
6. Heiss, W.; Umterrainer, K.; Gornik, E.; Hansen, W. L.; Haller, E. E. Semicond Sci Technol 1994, 9, 638.
7. Thomas, R. J.; Boley, M. S.; Chandrasekhar, H. R.; Chandrasekhar, M.; Parks, C.; Ramdas, A. K.; Han, J.; Kobayashi, M.; Gundsor, R. L. Phys Rev B 1994, 49, 2181.
8. Safarati, J. D.; Burns, G. R. Spectrochim Acta A 1994, 50, 2125.
9. Chen, A. L.; Walukiewicz, W.; Haller, E. E. Appl Phys Lett 1994, 65, 1006.
10. Hiejimi, T.; Yakushi, K. Syntetic Metals 1995, 71, 2305.
11. Hitomi, S.; Takarabe, K.; Minomura, S.; Sakai, J.; Tatsumi, T. J Phys Chem Solids 1995, 56, 393.
12. MacMahin, C. H.; Bae, J. W.; Menoni, C. S.; Patel, D.; Feld, S.; Wilmsen, C.; Tamkin, H.; Brusenbach, P.; Leibenbuth, R. J Phys Chem Solids 1995, 56, 663.
13. Castro, M.; Jamorski, C.; Salahub, D. Chem Phys Lett 1997, 271, 133-142.
14. Jamorski, C.; Castro, M.; Salahub, D. Phys Rev B 1997, 55(16), 10905-10921.
15. Van Vleck, J. H.; Penney, W. G. Phil Mag 1934, 17, 961.
16. Abraham, M. M.; Boatner, L. A.; Finch, C. B.; Weeks, R. A. Phys Chem Solids 1967, 28, 81.
17. Faucher, M.; Garcia, D. Phys Rev B 1982, 26(10), 5451.
18. Newman, D. J.; Betty, N. Rep Prog Phys 1989, 52, 669.
19. Saito, R.; Kimura, T. Phys Rev B 1992, 46(46), 1423.
20. Betty, N.; Newman, D. J. J Chem Phys 1997, 87(12), 7110.
21. Shen, Y.; Bray, K. L. Phys Rev B 1998, 58(9), 5305.
22. Newman, D. J. Adv Phys 1971, 20, 197.
23. Shaeffer, C. E.; Jorgensen, C. K. Mol Phys 1967, 4, 401.
24. Guenzburger, D.; Ellis, D. E. Phys Rev B 1994, 49(9), 6004.
25. Zeng, Z.; Guenzburger, D.; Ellis, D. E.; Baggio-Saitovitch, E. M. Phys Rev B 1996, 53(10), 6613.
26. Zeng, Z.; Guenzburger, D.; Ellis, D. E.; Baggio-Saitovitch, E. M. Physica C 1996, 271, 23-31.
27. Evjen, H. M. Phys Rev 1932, 39, 675.
28. Murrieta, H.; Aguilar, G.; Rubio, J.; Muñoz, E. J Chem Phys 1974, 61, 2978.
29. Muñoz, E.; Boldú, J. L. Kinam 1980, 2, 415.
30. Kittel, C. Introduction to Solid State Physics, 6th ed.; Wiley: New York, 1986.
31. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Harcourt Brace: San Diego, 1976.
32. Quintanar, C.; Gleason, R. J.; Boldü, J. L.; Muñoz, E.; Castro, M. Proceedings of the Third UNAM-CRAY Supercomputing Conference, Computational Chemistry; World Scientific: Singapore, 1998.
33. Hohenberg, P.; Kohn, W. Phys Rev B 1964, 136, 846.
34. Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133.
35. In Density Functional Methods in Chemistry, Labanowski, J.; Andzelm, J., Eds.; Springer: New York, 1991.
36. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules, International Series of Monographs on Chemistry, Vol. 16, Breslow, R.; Goodenough, J. B.; Halpern, J.; Rowlinson, J. S., Eds.; Oxford Science: Oxford, 1989; Chapter 8, Sections 8.1 and 8.2, pp. 160-180.
37. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
38. Wilk, L.; Vosko, S. H. J Phys C 1982, 15, 2139.
39. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 46, 12947.
40. Helgaker, T.; Taylor, P. R. In Advances Series in Physical Chemistry, Vol. 2, Modern Electronic Structure Theory Part II, Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Chapter 12, pp. 779-782.
41. Kutzelnigg, W.; Fleisher, U.; Schindler, M. In NMR-Basic Principles and Progress; Springer: Heidelberg, 1990; p. 165.
42. Wetmore, S. D.; Boyd, R. J.; Erikson, L. A. J Chem Phys 1997, 106(18), 7738-7748.
43. Biosym Technologies, deMon User's Guide and Version 1.0 Beta, San Diego, 1992.
44. Mulliken, R. S. J Chem Phys 1955, 23(4), 1833.
45. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J Am Chem Soc 1994, 116, 5898.
46. Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. Modern Density Functional Theory: A Tool for Chemistry Theoretical and Computational Chemistry, Vol. 2; Elsevier Science: 1995.
47. Harrison, W. A. Solid State Theory; Dover: Mineola, NY, 1979; pp. 443-444.
48. Rossler, D. M.; Walker, W. C. Phys Rev B 1968, 166, 599.
49. Norman, M. R.; Perdew, J. P. Phys Rev B 1983, 28(4), 2135.
50. Zunger, A.; Freeman, A. J. Phys Rev B 1977, 16(6), 2901.
51. Harrison, W. A. Electronic Structure and the Properties of Solids; Dover: Mineola, NY, 1989; p. 333.
52. Guenzburger, D.; Ellis, D. E. Phys Rev B 1992, 45, 285.