First-principles free-energy calculations on condensed-matter systems: Lattice vacancy in silicon

Physical Review B - Condensed Matter and Materials Physics

Volumn 53, Issue 15, 1996, Pages 9760-9763

  Smargiassi, Enrico ^a   Car, Roberto ^b  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001388256     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.53.9760     Document Type: Article

References (17)

1. D. Frenkel, in Molecular Dynamics Simulations of Statistical Mechanical Systems, Proceedings of the International School of Physics "Enrico Fermi, " Course XCVII, Varenna, 1985, edited by G. Ciccotti and W. G. Hoover (North-Holland, Amsterdam, 1986).
2. G. Jacucci, in Diffusion in Crystalline Solids, edited by G. E. Murch and A. S. Nowick (Academic Press, Orlando, 1984).
3. S. U. Ghaisas, Phys. Rev. B 43, 1808 (1993).
4. D. Maroudas and R. A. Brown, Phys. Rev. B 47, 15t562 (1993).
5. P. E. Bloechl, E. Smargiassi, R. Car, D. B. Laks, W. Andreoni and S. T. Pantelides, Phys. Rev. Lett. 70, 2435 (1993).
6. S. J. Clark and G. J. Ackland, Phys. Rev. B 48, 10t899 (1994).
7. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
8. V. Milman et. al Phys. Rev. Lett. 70, 2928 (1993).
9. E. Smargiassi and P. A. Madden, Phys. Rev. B 51, 117 (1995).
10. A similar approach has also been used to calculate the melting point of Si ab initio [O. Sugino and R. Car, Phys. Rev. Lett. 74, 1823 (1995)].
11. R. Car, P. E. Blöchl, and E. Smargiassi, Mater. Sci. Forum 83-87, 443 (1992).
12. G. Pastore, E. Smargiassi and F. Buda, Phys. Rev. A 44, 6334 (1991).
13. P. E. Blöchl and M. Parrinello, Phys. Rev. B 45, 9413 (1992).
14. E. S. Fois, J. I. Penman and P. A. Madden, J. Chem. Phys. 98, 6361 (1993).
15. S. Nosè, J. Chem. Phys. 81, 561 (1985).
16. R. Najafabadi, R. LeSar and D. J. Srolovitz, Phys. Rev. Lett. 63, 624 (1989).
17. S. Dannefaer, P. Mascher and D. Kerr, Phys. Rev. Lett. 56, 2195 (1985).