Energy correction for isolated impurities under periodic boundary conditions

Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

Volumn 62, Issue 1 B, 2000, Pages 1390-1396

  Nozaki, Hanae ^a   Itoh, Satoshi ^a  

^a TOSHIBA CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CRYSTAL LATTICES; POINT DEFECTS;

COULOMB ENERGY;

CRYSTAL IMPURITIES;

EID: 0034225861     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevE.62.1390     Document Type: Article

References (12)

1. U. Burkert and N. L. Allinger, Molecular Mechanics (American Chemical Society, Washington, DC, 1982).
2. G. Ciccotti, D. Frenkel, and I. R. McDonald, Simulation of Liquids and Solids (North-Holland, Amsterdam, 1987).
3. G. A. Baraff and M. Schlüter, Phys. Rev. Lett. 41, 892 (1978); Phys. Rev. B 19, 4965 (1979).
4. G. A. Baraff and M. Schlüter, Phys. Rev. Lett. 41, 892 (1978); Phys. Rev. B 19, 4965 (1979).
5. J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. Lett. 41, 895 (1978); Phys. Rev. B 21, 3545 (1980).
6. J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. Lett. 41, 895 (1978); Phys. Rev. B 21, 3545 (1980).
7. H. Nozaki, Phys. Rev. E 56, 4830 (1997).
8. M. Leslie and M. J. Gillan, J. Phys. C 18, 973 (1985).
9. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995).
10. T. Luty, J. Chem. Phys. 66, 1231 (1977).
11. N. Neto, R. Righini, S. Califano, and S. H. Walmsley, Chem. Phys. 29, 167 (1978).
12. S. L. Chaplot, Phys. Rev. B 37, 7435 (1988).