Augmented-plane-wave approach to scattering of Bloch electrons by an interface

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 24, 2004, Pages 1-11

  Krasovskii, E E ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; CRYSTAL; ELECTRON; LINEAR SYSTEM; MATHEMATICAL COMPUTING; RADIATION SCATTERING; SPIKE WAVE;

EID: 14944359478     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.245322     Document Type: Article

References (45)

1. G. Doyen, D. Drakova, and M. Scheffler, Phys. Rev. B 47, 9778 (1993).
2. H. Ness and A. J. Fisher, Phys. Rev. B 56, 12 469 (1997).
3. M. D. Stiles and D. R. Hamann, Phys. Rev. Lett. 66, 3179 (1991).
4. K. Kobayashi, Phys. Rev. B 59, 13 251 (1999).
5. P. J. Feibelman and D. E. Eastman, Phys. Rev. B 10, 4932 (1974).
6. J. B. Pendry, Low Energy Electron Diffraction (Academic Press, London, 1974).
7. Y. Imry and R. Landauer, Rev. Mod. Phys. 71, S306 (1991).
8. D. S. Fisher and P. A. Lee, Phys. Rev. B 23, 6851 (1981).
9. P. Weinberger, Phys. Rep. 377, 281 (2003).
10. J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 6, 1122 (1972).
11. K. Hirose and M. Tsukada, Phys. Rev. B 51, 5278 (1995).
12. S. Lorenz, C. Solterbeck, W. Schattke, J. Burmeister, and W. Hackbusch, Phys. Rev. B 55, R13 432 (1997).
13. H. J. Choi and J. Ihm, Phys. Rev. B 59, 2267 (1999).
14. Y. Fujimoto and K. Hirose, Phys. Rev. B 67, 195315 (2003).
15. P. Krüger and J. Pollmann, Phys. Rev. B 38, 10 578 (1988).
16. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001).
17. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
18. K. S. Thygesen, M. V. Bollinger, and K. W. Jacobsen, Phys. Rev. B 67, 115404 (2003).
19. A. Calzolari, N. Marzari, I. Souza, and M. Buongiorno Nardelli, Phys. Rev. B 69, 035108 (2004).
20. J. M. MacLaren, X.-G. Zhang, W. H. Butler, and X. Wang, Phys. Rev. B 59, 5470 (1999).
21. N. Papanikolaou, J. Opitz, P. Zahn, and I. Mertig, Phys. Rev. B 66, 165441 (2002).
22. P. Mavropoulos, N. Papanikolaou, and P. H. Dederichs, Phys. Rev. B 69, 125104 (2004).
23. J. C. Slater, Phys. Rev. 51, 846 (1937).
24. G. Wachutka, Phys. Rev. B 34, 8512 (1986).
25. W. Hummel and H. Bross, Phys. Rev. B 58, 1620 (1998).
26. M. D. Stiles and D. R. Hamann, Phys. Rev. B 38, 2021 (1988).
27. H. Ishida, Phys. Rev. B 63, 165409 (2001).
28. D. Wortmann, H. Ishida, and S. Blügel, Phys. Rev, B 65, 165103 (2002).
29. J. E. Inglesfield and G. A. Benesh, Phys. Rev. B 37,6682 (1988).
30. V. Heine, Proc. Phys. Soc. London 81, 300 (1963).
31. J. E. Inglesfield, J. Phys. C 14, 3795 (1981).
32. E. E. Krasovskii, Phys. Rev. B 56, 12 866 (1997).
33. E. E. Krasovskii and W. Schattke, Phys. Rev. B 56, 12 874 (1997).
34. E. E. Krasovskii and W. Schattke, Phys. Rev. B 63, 235112 (2001).
35. Alternatively, the boundary conditions of an isolated slab may be imposed, see, e.g., E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981).
36. To calculate integrals similar to those of Eq. (10) out of an APW representation, Stiles and Hamann (Ref. 26) expanded the step function of cut muffin-tins in an angular momentum series, and Wachutka (Ref. 24) and Hummel and Brass (Ref. 25) simply reduced the muffin-tin radii in order to be able to use the plane-wave representation of the wave functions outside the muffin-tins. To introduce the boundary values, Stiles and Hamann (Ref. 26) generated the values on a real space mesh and then used an FFT procedure to get a 2D reciprocal lattice expansion. An alternative technique was used by Ishida (Ref. 27) who introduced a buffer region between a curvy matching surface and an artificial planar surface and defined the boundary conditions on the planar surface by integrating the Schrödinger equation in the buffer region.
37. The application of the local γ transformation to the representation of the crystal density in self-consistent calculations has been introduced in E. E. Krasovskii, F. Starrost, and W. Schattke, Phys. Rev. B 59, 10 504 (1999) and to the calculation of the dielectric matrix in E. E. Rrasovskii and W. Schattke, ibid. 60, R16 251 (1999).
38. The application of the local γ transformation to the representation of the crystal density in self-consistent calculations has been introduced in E. E. Krasovskii, F. Starrost, and W. Schattke, Phys. Rev. B 59, 10 504 (1999) and to the calculation of the dielectric matrix in E. E. Rrasovskii and W. Schattke, ibid. 60, R16 251 (1999).
39. E. E. Krasovskii and W. Schattke, Phys. Rev. B 59, R15 609 (1999).
40. R. C. Jaklevic and L. C. Davis, Phys. Rev. B 26, 5391 (1982).
41. V. N. Strocov, R. Claessen, G. Nicolay, S. Hüfner, A. Kimura, A. Harasawa, S. Shin, A. Kakizaki, H. I. Starnberg, P. O. Nilsson, and P. Blaha, Phys. Rev. B 63, 205108 (2001).
42. E. E. Krasovskii, W. Schattke, V. N. Strocov, and R. Claessen, Phys. Rev. B 66, 235403 (2002).
43. E. V. Chulkov, V. M. Silkin, and P. M. Echenique, Surf. Sci. 437, 330 (1999).
44. E. E. Krasovskii and W. Schattke, Phys. Rev. Lett. 93, 027601 (2004).
45. D. D. Koelling and B. N. Harmon, J. Phys. C 10, 3107 (1977).