Extrapolative approaches to brillouin-zone integration

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 7, 1999, Pages 4685-4693

  Pickard, C J ^a   Payne, M C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4243653722     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.4685     Document Type: Article

References (21)

1. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
2. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996).
3. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
4. D. D. Vvedensky, in Unoccupied Electronic States—Fundamentals for XANES, EELS, IPS and BIS, edited by J. C. Fuggle and J. E. Inglesfield, Topics in Applied Physics Vol. 69 (Springer-Verlag, Berlin, 1992), Chap. 4, pp. 139–176.
5. R. W. Godby, in Unoccupied Electronic States—Fundamentals for XANES, EELS, IPS and BIS (Ref. 4), Chap. 3, pp. 51–87.
6. E. Kane, Semicond. Semimet. 1, 75 (1963).
7. M. C. Payne, M. P. Tetev, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
8. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16 223 (1994).
9. J. E. Müller and J. W. Wilkins, Phys. Rev. B 29, 4331 (1984).
10. L. V. Hove, Phys. Rev. 89, 1189 (1953).
11. M. Boon, M. Methfessel, and F. Mueller, J. Phys. C 19, 5337 (1986).
12. G. Lehmann and M. Taut, Phys. Status Solidi B 54, 469 (1972).
13. M. Methfessel, M. Boon, and F. Mueller, J. Phys. C 16, l949 (1983).
14. M. Methfessel, M. Boon, and F. Mueller, J. Phys. C 20, 1069 (1987).
15. C. J. Pickard and M. C. Payne (unpublished).
16. C. Wang and J. Callaway, Phys. Rev. B 9, 4897 (1974).
17. J. P. Loehr, Phys. Rev. B 52, 2374 (1995).
18. T. B. Boykin, Phys. Rev. B 52, 16 317 (1995).
19. W. Shockley, Phys. Rev. 78, 173 (1950).
20. If (Formula presented) (where (Formula presented) are the normalized vectors in the direction of maximum curvature for bands (Formula presented) and (Formula presented) assumed parallel rather than antiparallel) and (Formula presented) (where γ is the ratio between the maximum curvatures of the two bands—taken to be greater than unity, (Formula presented) is the normalized direction of maximum curvature—now assumed to be the same for both bands, (Formula presented) is the energy difference between the two bands in electron volts, and (Formula presented) is (Formula presented) in units of inverse angstroms) the bands (Formula presented) and (Formula presented) are taken to be kissing.
21. C. J. Pickard, Ph.D. thesis, Cambridge University, Cavendish Laboratory, 1997.