Application of local-spin-density approximation to (formula presented) and tetrahedral (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 60, Issue 15, 1999, Pages 10594-10597

  Fabricius, G ^d   Sanchez Portal D ^d   Artacho, Emilio ^d   Soler, J M ^d  

^a WASHINGTON UNIVERSITY   (United States)

^b OHIO UNIVERSITY   (United States)

^c UNIVERSITY OF OVIEDO   (Spain)

^d UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001312179     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.10594     Document Type: Article

References (27)

1. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
2. R. A. Street, Amorphous Hydrogenated Silicon (Cambridge University Press, Cambridge, 1991);
3. D. K. Biegelsen and M. Stutzmann, Phys. Rev. B 33, 3006 (1986).
4. T. Umeda, S. Yamasaki, J. Isoya, and K. Tanaka, Phys. Rev. B 59, 4849 (1999).
5. Perhaps more precisely this should be called eigenstate or defect state localization.
6. P. A. Fedders and D. A. Drabold, Phys. Rev. B 47, 13 277 (1993).
7. C. W. Chen and J. Robertson, J. Non-Cryst. Solids 227, 138 (1998).
8. D. A. Drabold, Petra Stumm, and P. A. Fedders, Phys. Rev. Lett. 72, 2666 (1994);
9. D. A. DraboldPetra StummP. A. FeddersJ. Non-Cryst. Solids 227-230, 588 (1998);
10. J. Non-Cryst. SolidsD. A. DraboldPetra StummP. A. Fedders227230 (1998).
11. S. K. Estreicher and P. A. Fedders, in Computational Studies of New Materials, edited by D. A. Jelski and T. F. George (World Scientific, Singapore, 1999).
12. For a review, see S. Pantelides, Solid State Commun. 84, 221 (1992).
13. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).
14. SIESTA builds the self-consistent DFT Hamiltonian in order-(Formula presented) operations. The eigenvalue problem is solved either by direct diagonalization (order-(Formula presented) or using order-(Formula presented) algorithms, suitable for systems with a very large number of atoms. In this work, diagonalization was used because of the relatively small number of atoms in the supercells under study.
15. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
16. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
17. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
18. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).
19. This single energy-shift parameter defines the ranges of all the orbitals in a balanced way. In this case it amounts to 4.83 for the s orbital of H, 4.52 and 5.52 for the s and p orbitals of C, and 5.01 and 6.27 for the s and p orbitals of Si, all of them in atomic units. The polarization orbitals (Formula presented) in H, and d in C and Si), have the same radii as the valence function that they are polarizing: 4.83, 5.52, and 6.27, respectively. D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler (unpublished).
20. C. G. Van de Walle, Phys. Rev. B 49, 4579 (1994).
21. This model is based on the work of Ref. 19, reoptimized using SIESTA, and will be published elsewhere.
22. D. A. Drabold, P. A. Fedders, O. F. Sankey, and J. D. Dow, Phys. Rev. B 42, 5135 (1990).
23. D. A. Drabold, P. A. Fedders, and M. P. Grumbach, Phys. Rev. B 54, 5480 (1996).
24. For a discussion of ESR of the Si dangling bonds at an (Formula presented) interface, see, for example, W. E. Carlos, Appl. Phys. Lett. 50, 1450 (1987).
25. P. A. Fedders and A. E. Carlsson, Phys. Rev. B 39, 1134 (1989).
26. J. Dong and D. A. Drabold, Phys. Rev. Lett. 80, 1928 (1998);
27. see also, P. A. Fedders, D. A. Drabold, and S. Nakhmanson, Phys. Rev. B 58, 15 624 (1998).