A direct method for density matrix calculation: Application to Si grain boundaries in the tight-binding scheme

Materials Science Forum

Volumn 207-209, Issue PART 1, 1996, Pages 105-108

  Hairie, A ^a   Hairie, F ^a   Lebouvier, B ^a   Paumier, E ^a  

^a CNRS   (France)

Author keywords

Bond Order; Density Matrix; Electronic Energy and Forces; Grain Boundary; Linear Scaling Order N Method; Silicon; Tight Binding

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; CALCULATIONS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; ITERATIVE METHODS; MATRIX ALGEBRA; NUMERICAL METHODS;

DENSITY MATRIX CALCULATION; ELECTRONIC ENERGY; ELECTRONIC FORCES; ELECTRONIC TEMPERATURE; LINEAR SCALING METHODS; TIGHT BINDING SCHEME; VANDERBILT METHOD;

SILICON;

EID: 0029733504     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/msf.207-209.105     Document Type: Article

References (8)

1. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev B 7, 10891 (1993)
2. L. Goodwin, A. JJ. Skinner and D. G. Pettifor, Europhys. Lett., 9 , 701 (1989)
3. J. Thibault, J. L. Putaux, A Jacques, A. George and M. Elkajbaji, Microsc. Microanal. Microstruct., 1, 395 (1990)
4. P. N. Keating, Phys. Rev., 145, 673 (1966)
5. F. H. Stillinger and T. A. Weber, Phys Rev. B 31, 5262 (1985)
6. J. Tersoff, Phys. Rev. B 38, 9902 (1988)
7. G. A. Baraff, E. D. Kane and M. Schluter, Phys. Rev. B 21, 5662 (1980)
8. C. Z. Wang, C. T. Chan and K. M. Ho, Phys. Rev. B 42, 11276 (1990)