Structural and electronic properties of Li2B4O 7

Journal of Physical Chemistry B

Volumn 109, Issue 28, 2005, Pages 13597-13604

  Islam, Mazharul M ^a   Maslyuk, Volodymyr V ^a   Bredow, Thomas ^a   Minot, Christian ^b  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; ELECTRONIC PROPERTIES; FUNCTIONS; LATTICE CONSTANTS; LITHIUM COMPOUNDS; RAMAN SPECTROSCOPY;

ATOMIC BASIS SET; HYBRID METHODS; PROJECTOR-AUGMENTED WAVE (PAW); QUANTUM CHEMISTRY;

QUANTUM THEORY;

EID: 23244459211     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044715q     Document Type: Article

References (74)

1. Komatsu, R.; Sugawara, T.; Watanabe, N. Rev. Laser Eng. 1999, 27, 541.
2. Whatmore, R. W.; Shorrocks, N. M.; O'Hara, C.; Ainger, F. W.; Young, I. M. Electron. Lett. 1981, 17, 11.
3. Komatsu, R.; Sugawara, T.; Sassa, K.; Sarukura, N.; Liu, Z.; Izumida, S.; Segawa, Y.; Uda, S.; Fukuda, T.; Yamanouchi, K. Appl. Phys. Lett. 1997, 70, 3492.
4. Sugawara, T.; Komatsu, R.; Uda, S. Solid State Commun. 1998, 107, 233.
5. Adachi, M.; Nakazawa, K.; Kawabata, A. Ferroelectrics 1997, 195, 123.
6. Filipiak, J.; Majchrowski, A.; Lukasiewicz, T. Arch. Acoust. 1994, 19, 131.
7. Bhalla, A. S.; Cross, L. E.; Whatmore, R. W. Jpn. J. Appl. Phys. 1985, 24, 727.
8. Kim, C.-S.; Park, J.-H.; Moon, B. K.; Seo, H.-J.; Choi, B.-Ch.; Hwang, Y.-H.; Kim, H. K.; Kim, J. N. J. Appl. Phys. 2003, 94, 7246.
9. Kim, C.-S.; Kim, D. J.; Hwang, Y.-H.; Kim, H. K.; Kim, J. N. J. Appl. Phys. 2002, 92, 4644.
10. Rizak, I. M.; Rizak, V. M.; Baisa, N. D.; Bilanich, V. S.; Boguslavskii, M. V.; Stefanovich, S. Yu.; Golovei, V. M. Crystallogr. Rep. 2003, 48, 676.
11. Rizak, V. M.; Rizak, I. M.; Bausa, N. D.; Bilanych, V. S.; Stefanovich, S. Yu. Bohuslavskii, M. B.; Holovey, V. M. Ferroelectrics 2003, 286, 49.
12. Kim, C.-S.; Hwang, Y. H.; Kim, H. K.; Kim, J. N. Phys. Chem. Glass. 2003, 44, 166.
13. Button, D. P.; Mason, L. S.; Tuller, H. L.; Uhlmann, D. R. Solid State Ionics 1983, 9/10, 585.
14. Paul, G. L.; Taylor, W. J. Phys. C 1982, 15, 1753.
15. Vij, D. R., Ed.; Thermoluminescent Materials, PTR Prentice-Hall: Englewood Cliffs, NJ, 1993 452.
16. Radaev, S. V.; Muradyan, L. A.; Malakhova, L. F.; Burak, Ya. V.; Simonov, V. I. Kristallografiya 1989, 34, 1400.
17. Ogorodnikov, I. N.; Pustovarov, V. A.; Kurzhalov, A. V.; Isaenko, L. I.; Kirm, M.; Zimmerer, G. Phys. Solid State 2000, 42, 464.
18. Kuznetsov, A. Y.; Kruzhalov, A. V.; Ogorodnikov, I. N.; Sobolev, A. B.; Isaenko, L. I. Phys. Solid State 1999, 41, 48.
19. Burak, Ya. V.; Dovgii, Ya. O.; Kityk, I. V. Sov. Phys. Solid State 1989, 31, 1634.
20. Indris, S.; Heitjans, P.; Roman, H.; Bunde, A. Phys. Rev. Lett. 2000, 84, 2889.
21. Indris, S.; Heitjans, P. J. Non-Cryst. Solids 2002, 307-310, 555.
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
23. Bredow, T.; Gerson, A. R. Phys. Rev. B 2000, 61, 5194.
24. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Penderson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
25. Gerson, A. R.; Bredow, T.; Pacchioni, G.; Simpson, D. J.; Jones, R. Int. J. Ionics 2001, 7, 290.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D'Arco, Ph.; Llunell, M. CRYSTAL2003 User's Manual; University of Torino, Torino, Italy, 2003.
28. Ojamäe, L.; Hermansson, K.; Pisani, C.; Causà, M.; Roetti, C. Acta Crystallogr. B 1994, 50, 268.
29. Prencipe, M.; Zupan, A.; Dovesi, R.; Aprà, E.; Saunders, V. R. Phys. Rev. B 1995, 51, 3391.
30. Orlando, R.; Dovesi, R.; Roetti, C. J. Phys.: Condens. Matter 1990, 2, 7769.
31. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
32. Catti, M.; Valerio, G.; Dovesi, R.; Causà, M. Phys. Rev. B 1994, 49, 14179.
33. Bredow, T.; Heitjans, P.; Wilkening, M. Phys. Rev. B 2004, 70, 115111.
34. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
35. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
36. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
37. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
38. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245.
39. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758.
40. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
41. VASP guide: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html.
42. Ahlswede, B.; Jug, K. J. Comput. Chem. 1998, 20, 563.
43. Ahlswede, B.; Jug, K. J. Comput. Chem. 1998, 20, 572.
44. Nanda, D. N.; Jug, K. Theor. Chim. Acta 1980, 57, 93.
45. Bacon, A. D.; Zerner, M. C. Theor. Chim. Acta 1979, 53, 21.
46. Jug, K.; Bredow, T. Encyclopedia of Computational Chemistry', Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: New York, 1998; Vol. 4; p 2599.
47. Bredow, T.; Jug, K. Surf. Sci. 1995, 327, 398.
48. Jug, K.; Geudtner, G. J. Chem. Phys. 1996, 105, 5285.
49. Jug, K.; Geudtner, G. J. Mol. Catal. A 1997, 119, 143.
50. Bredow, T. Surf. Sci. 1998, 401, 82.
51. Ahlswede, B.; Jug, K. J. Comput. Chem. 1999, 20, 563.
52. Gerson, A. R.; Bredow, T. Phys. Chem. Chem. Phys. 1999, 1, 4889.
53. Tikhomirov, V. A.; Jug, K. J. Phys. Chem. B 2000, 104, 7619.
54. Ahlswede, B.; Homann, T.; Jug, K. Surf. Sci. 2000, 445, 49.
55. Steveson, M.; Bredow, T.; Gerson, A. R. Phys. Chem. Chem. Phys. 2002, 4, 358.
56. Homann, T.; Bredow, T.; Jug, K. Surf. Sci. 2002, 515, 205.
57. Geudtner, G.; Jug, K. Z. Anorg. Allg. Chem. 2003, 629, 1731.
58. Janetzko, F.; Bredow, T.; Jug, K. J. Chem. Phys. 2002, 116, 8994.
59. Bredow, T.; Geudtner, G.; Jug, K. J. Comput. Chem. 2001, 22, 861.
60. Jug, K.; Bredow, T. J. Comput. Chem. 2004, 25, 1551.
61. Vdovin, A. V.; Moiseenko, V. N.; Gorelik, V. S.; Burak, Ya. V. Phys. Sol. State 2001, 43, 1648.
62. Kubaschewski, O.; Alock, C. B.; Spencer, P. J. Materials Thermochemistry, 6th ed.; Pergamon Press: New York, 1992; p 288.
63. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
64. Kovalev, O. V. Representations of the Crystallographic Space Groups: Irreducible Representations, Induced Representations, and Corepresentations; Gordon and Breach: Philadelphia, PA, 1993.
65. Li, D.; Ching, W. Y. Phys. Rev. B 1996, 54, 13616.
66. Hsu, W. Y.; Kasowski, R. V. J. Appl. Phys. 1993, 73, 4101.
67. Li, J.; Duan, C.-G.; Gu, Z.-Q.; Wang, D.-S. Phys. Rev. B 1998, 57, 6925.
68. Cheng, W.-D.; Chen, J.-T.; Lin, Q.-S.; Zhang, Q.-E.; Lu, J.-X. Phys. Rev. B 1999, 60, 11747.
69. Xu, Y.-N.; Ching, W.; French, R. Phys. Rev. B 1993, 48, 17695.
70. French, R. H.; Ling, J. W.; Ohuchi, F. S.; Chen, C. T. Phys. Rev. B 1991, 44, 8496.
71. Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock ab initio Treatment of Crystalline Systems; Lecture Notes in Chemistry 48, Springer-Verlag: Heidelberg, Germany, 1988.
72. Monkhorst, H. J.; Pack, J. D. Phys. Rev. 1976, 13, 5188.
73. Bader, R. F. W. Atoms in molecules: a quantum theory; Oxford University Press: New York, 1990.
74. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.