Thermodynamic stability of boron: The role of defects and zero point motion

Journal of the American Chemical Society

Volumn 129, Issue 9, 2007, Pages 2458-2465

  Van Setter, Michiel J ^a   Uijttewaal, Matthé A ^a   De Wijs, Gilles A ^a   De Grout, Robert A ^a,b  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL DEFECTS; DENSITY FUNCTIONAL THEORY; GROUND STATE; HARDNESS; MELTING POINT; SEMICONDUCTOR MATERIALS; THERMODYNAMIC STABILITY;

ZERO POINT ENERGY; ZERO POINT MOTION;

BORON;

BORON;

ARTICLE; ENERGY; ENTROPY; MATERIALS; MELTING POINT; SEMICONDUCTOR; TEMPERATURE DEPENDENCE; THERMODYNAMICS; THERMOSTABILITY;

EID: 33847745423     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0631246     Document Type: Article

References (46)

1. Sullenger, D. B.; Kennard, C. H. L. Sci. Am. 1966, 215, 96-107.
2. Schlapbach, L.; Züttel, A. Nature 2001, 414, 353-358.
3. Zhang, H.; Zhang, Q.; Tang, I.; Qin, L. C. J. Am. Chem. Soc. 2005, 127, 2862-2863.
4. Nagamatsu, J.; Nakagawa, N.; Muranaka, T.; Zenitani, Y.; Akimitsu, J. Nature 2001, 410, 63-64.
5. Hoard, J. L.; Newkirk, A. E. J. Am. Chem. Soc. 1960, 82, 70-76.
6. Hoard, J. L.; Sullenger, D. B.; Kennard, C. H. L.; Hughes, R. E. J. Solid State Chem. 1970, 1, 268-277.
7. Slack, G. A.; Hejna, C. I.; Garbauskas, M. F.; Kasper, J. S. J. Solid State Chem. 1988, 76, 52-63.
8. Slack, G. A.; Hejna, C. I.; Garbauskas, M.; Kasper, J. S. J. Solid State Chem. 1988, 76, 64-86.
9. Bullett, D. W. J. Phys. C: Solid State Phys. 1982, 15, 415-426.
10. Jemmis, E. D.; Balakrishnarajan, M. M. J. Am. Chem. Soc. 2001, 123, 4324-4330.
11. Jemmis, E. D.; Balakrishnarajan, M. M.; Pancharatna, P. D. J. Am. Chem. Soc. 2001, 123, 4313-4323.
12. Imai, Y.; Mukaida, M.; Ueda, M.; Watanabe, A. J. Alloys Compd. 2002, 347, 244-251.
13. Prasad, D. L. V. K.; Balakrishnarajan, M. M.; Jemmis, E. D. Phys. Rev. B 2005, 72, 195102-1-6.
14. Masago, A.; Shirai, K.; Katayama-Yoshida, H. Phys. Rev. B 2006, 73, 104102-1-10.
15. Kohn, W. Rev. Mod. Phys. 1999, 71, 1253-1266.
16. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
17. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775.
18. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979.
19. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186.
20. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50.
21. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561.
22. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269.
23. Louie, S.; Froyen, S.; Cohen, M. Phys. Rev. B 1982, 26, 1738-1742.
24. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192.
25. Blöchl, P. E.; Jepsen, O.; Anderson, O. Phys. Rev. B 1994, 49, 16223-16233.
26. Pavone, P.; Baroni, S.; de Gironcoli, S. Phys. Rev. B 1998, 57, 10421-10423.
27. Kresse, G.; Furthmüller, J.; Hafner, J. Europhys. Lett. 1995, 32, 729-734.
28. Vast, N.; Baroni, S.; Zerah, G.; Besson, J. M; Polian, A.; Grimsditch, M.; Chervin, J. C. Phys. Status Solidi B: Basic Res. 1996, 198, 115-119.
29. Vast, N.; Baroni, S.; Zerah, G.; Besson, J. M.; Polian, A.; Grimsditch, M.; Chervin, J. C. Phys. Rev. Lett. 1997, 78, 693-696.
30. Will, G.; Kiefer, B. Z. Anorg. Allg. Chem. 2001, 627, 2100-2104.
31. Nelmes, R. J.; Loveday, J. S.; Allan, D. R.; Besson, J. M.; Hamel, G.; Grima, P.; Hull, S. Phys. Rev. B 1993, 47, 7668-7673.
32. Vast, N.; Besson, J. M.; Baroni, S.; Dal Corso, A. Comput. Mater. Sci. 2000, 17, 127-132.
33. Li, D.; Xu, Y. N.; Ching, W. Y. Phys. Rev. B 1992, 45, 5895-5905.
34. Mailhiot, C.; Grant, J. B.; McMahan, A. K. Phys. Rev. B 1990, 45, 9033-9039.
35. Häussermann, U.; Simak, S. I.; Ahuja, R.; Johansson, B. Phys. Rev. Lett. 2003, 90, 065701-1-4.
36. Bylander, D. M.; Kleinmann, L.; Lee, S. Phys. Rev. B 1990, 42, 1394-1403.
37. Horn, F. H. J. Appl. Phys. 1959, 30, 1611-1612.
38. Terauchi, M.; Kawamata, Y.; Tanaka, M.; Takeda, M.; Kimura, K. J. Solid State Chem. 1997, 133, 156-159.
39. Callmer, B. Acta Crystallogr. Sect. B: Struct. Commun. 1977, 33, 1951-1954.
40. Prudenziati, M.; Majni, G.; Alberigi Quaranta, A. J. Phys. Chem. Solids 1972, 33, 245-254.
41. Prudenziati, M. J. Less-Common Met. 1976, 47, 113-117.
42. Schmechel, R.; Werheit, H. J. Solid State Chem. 2000, 154, 68-74.
43. Schmechel, R.; Werheit, H. J. Phys.: Condens. Matter 1999, 11, 6803-6813.
44. Sanz, D. N.; Loubeyre, P.; Mezouar, M. Phys. Rev. Lett. 2002, 89, 245501-1-4.
45. Beckel, C. L.; Yousaf, M.; Fuka, M. Z.; Raja, S. Y.; Lu, N. Phys. Rev. B 1991, 44, 2535-2553.
46. Wallace, D. C. Thermodynamics of Crystals; Wiley: New York, 1972.