First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y3Al5O12

International Journal of Quantum Chemistry

Volumn 109, Issue 9, 2009, Pages 1991-1998

  Muñoz García, Ana Belén ^a   Anglada, Eduardo ^a   Seijo, Luis ^a,b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTO NICOLÁS CABRERA   (Spain)

Author keywords

DFT; First principles; Structure; Thermodynamical data; YAG

Indexed keywords

DFT; FIRST-PRINCIPLES; STRUCTURE; THERMODYNAMICAL DATA; YAG;

ALUMINUM; CORUNDUM; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GARNETS; OXIDE MINERALS; PEROVSKITE; PROBABILITY DENSITY FUNCTION; SILICATE MINERALS; SOLID STATE PHYSICS; SURFACE DEFECTS; YTTRIUM;

YTTRIUM ALLOYS;

EID: 67649819589     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22030     Document Type: Article

References (49)

1. deWith, G. In High Technology Ceramics; Vincenzini, P., Eds.; Elsevier: Amsterdam, 1987, p 2063.
2. Powell, R. C. Physics of Solid State Laser Materials; AIP: New York, 1998.
3. Justel, T.; Nikol, H.; Ronda, C. Angew Chem Int Ed 1998, 37, 3085.
4. Xu, Y-N.; Ching, W. Y. Phys Rev B 1999, 59, 10530.
5. Shelyapina, M. G.; Kasperovich, V. S.; Wolfers, P. J. Phys Chem Solids 2006, 67, 720.
6. Pari, G.; Mookerjee, A.; Bhattacharya, A. K. Phys B 2005, 365, 163.
7. Xu, Y-N.; Chen, Y.; Mo, S. D.; Ching, W. Y. Phys Rev B 2002, 65, 235105.
8. Blasse, G.; Bril, A. J Chem Phys 1967, 47, 5139.
9. Wang, C. M.; Cargill, G. S.; Harmer, M. P.; Chan, H. M.; Cho, J. Acta Mater 1999, 47, 3411.
10. Freeman, C. L.; Allan, N. L.; van Westrenen, W. Phys Rev B 2006, 74, 134203.
11. D'Arco, P.; Fava, F. F.; Dovesi, R.; Saunders, V. R. J Phys: Condens Matter 1996, 8, 8815.
12. Gracia, J.; Seijo, L.; Barandiara'n, Z.; Curulla, D.; Niemansverdriet, H.; van Gennip, W. J Lumin 2008, 128, 1248.
13. Pan, Y.; Wu, M.; Su, Q. J Phys Chem Solids 2004, 65, 845.
14. Zorenko, Y.; Gorbenko, V.; Konstankevych, I.; Voloshinovskii, A.; Stryganyuk, G.; Mikhailin, V.; Kolobanov, V.; Spassky, D. J Lumin 2005, 114, 85.
15. Zhao, G. J.; Zeng, X. H.; Xu, J.; Zhou, S. M.; Zhou, Y. Z. Phys Status Solidi A 2003, 199, 355.
16. Ordejo'n, P.; Artacho, E.; Soler, J. M. Phys Rev B 1996, 53, 10441.
17. Soler, J.; Artacho, M. E.; Gale, J. D.; García, A.; Junquera, J.; Ordejo'n, P.; Sa'nchez-Portal, D. J Phys: Condens Matter 2002, 14, 2745.
18. Kohn, W.; Sham, L. J Phys Rev 1965, 140, 1133.
19. Hohenberg, P.; Kohn, W. Phys Rev B 1964, 136, 864.
20. Perdew, K. B. J. P.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
21. Perdew, K. B. J. P.; Ernzerhof, M. Phys Rev Lett 1997, 78, 1396.
22. Troullier, N.; Martins, J. L. Phys Rev B 1991, 43, 1993.
23. Kleinman, L.; Bylander, D. M. Phys Rev Lett 1982, 48, 1425.
24. Louie, S. F. S. G.; Cohen, M. Phys Rev B 1982, 26, 1738.
25. Anglada, E.; Soler, J. M.; Junquera, J.; Artacho, E. Phys Rev B 2002, 66, 205101.
26. Euler, F.; Bruce, J. A. Acta Crystallogr 1965, 19, 971.
27. Diehl, R.; Brandt, G. Mater Res Bull 1975, 10, 85.
28. Faucher, M.; Pannetier, J. Acta Crystallogr B 1980, 36, 3209.
29. Lewis, J.; Schwarzenbach, D.; Flack, H. D. Acta Crystallogr A 1982, 38, 733.
30. Bush, T. S. J.; Gale, C.; Catlow, R. A.; Battle, P. D. J Mater Chem 1994, 4, 831.
31. Kuklja, M.; Pandey, R. J Am Chem Soc 1999, 82, 2881.
32. Hofmeiser, A. M.; Campbell, K. R. J Appl Phys 1992, 72, 638.
33. Yogurtcu, Y. K.; Miller, A. J.; Saunders, G. A. J Phys C 1980, 13, 6585.
34. Pari, G.; Mookerjee, A.; Bhattacharya, A. K. Phys B 2004, 353, 192.
35. Ching, W. Y.; Xu, Y. N. Phys Rev B 1999, 59, 12815.
36. Wu, X.; Qin, S.; Wu, Z. J Phys: Condens Matter 2006, 18, 3907.
37. Ross, N. Phase Trans 1996, 58, 27.
38. Ross, J. N. L.; Angel, R. J Solid State Chem 2004, 17, 1276.
39. Xu, Y-N.; Gu, Z.; Ching, W. Y. Phys Rev B 1997, 56, 14993.
40. Manning, O. H. W. R.; Powell, B. J Am Chem Soc 1969, 52, 436.
41. Boettger, J. C. Phys Rev B 1996, 55, 750.
42. Ching, W. Y.; Xu, Y. N. J Am Chem Soc 1994, 77, 404.
43. Goto, I.; Anderson, O. T. O. L.; Yamamoto, S. J Geophys Res 1989, 94, 7588.
44. d'Amour, H.; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, B. J Appl Phys 1978, 49, 4411.
45. Murnagan, F. D. Proc Natl Acad Sci USA 1944, 30, 244.
46. Slack, G. A.; Oliver, D. W.; Chrenko, R. M.; Roberts, S. Phys Rev 1969, 177, 1308.
47. Gü lgün, M. A.; Ching, W-Y.; Xu, Y-N.; Rü hle, M. Phil Mag B 1999, 79, 921.
48. Mulliken, R. S. J Chem Phys 1955, 23, 1933.
49. Kuklja, M. J Phys: Condens Matter 2000, 12, 2953.