X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and (formula presented)-quartz

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 19, 2002, Pages 1-8

  Taillefumier, Mathieu ^a   Cabaret, Delphine ^a   Flank, Anne Marie ^b   Mauri, Francesco ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84860727023     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.195107     Document Type: Article

References (56)

1. Ch. Brouder, J. Phys.: Condens. Matter 2, 701 (1990).
2. R. D. Cowan, The Theory of Atomic Structure and Spectra (University of California Press, Berkeley, 1981).
3. F. M. F. de Groot, J. Electron Spectrosc. Relat. Phenom. 67, 529 (1994).
4. M. Finazzi, F. M. F. de Groot, A. Dias, B. Kierren, F. Bertran, Ph. Sainctavit, J. Kappler, O. Schulte, W. Felsch, and G. Krill, Phys. Rev. Lett. 75, 4654 (1995).
5. C. R. Natoli, D. K. Misemer, S. Doniach, and F. W. Kutzler, Phys. Rev. A 22, 1104 (1980).
6. L. Fonda, J. Phys.: Condens. Matter 4, 8269 (1992).
7. A. L. Ankudinov, B. Ravel, J. J. Rehr, and S. D. Conradson, Phys. Rev. B 58, 7565 (1998).
8. Y. Joly, Phys. Rev. B 63, 125120 (2001).
9. Y. Joly, D. Cabaret, H. Renevier, and C. R. Natoli, Phys. Rev. Lett. 82, 2398 (1999).
10. X. Weng, P. Rez, and O. F. Sankey, Phys. Rev. B 40, 5694 (1989).
11. M. T. Czyzżyk, R. Potze, and G. A. Sawatzky, Phys. Rev. B 46, 3729 (1992).
12. R. Bacewicz, A. Wolska, K. Lawniczak-Jablonska, and Ph. Sainctavit, J. Phys.: Condens. Matter 12, 7371 (2000).
13. The transition term of the absorption cross section can be expressed as a product of an atomlike term (i.e., a radial matrix element), and a LDOS. This factorization is derived in Appendix B ofJ. E. Müller and J. W. Wilkins, Phys. Rev. B 29, 4331 (1984);
14. Phys. Rev. Band in Appendix A ofD. A. Muller, D. J. Singh, and J. Silcox, 57, 8181 (1998).
15. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, computer code WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001).
16. M. Nelhiebel, P. H. Louf, P. Schattschneider, P. Blaha, K. Schwarz, and B. Jouffrey, Phys. Rev. B 59, 12 807 (1999).
17. S. D. Mo and W. Y. Ching, Phys. Rev. B 62, 7901 (2000).
18. S. D. Mo and W. Y. Ching, Appl. Phys. Lett. 78, 3809 (2001).
19. Ch. J. Pickard, Ph.D. thesis, University of Cambridge, 1997.
20. D. Jayawardane, Ch. Pickard, L. Brown, and M. Payne, Phys. Rev. B 64, 115107 (2001).
21. K. Suenaga, E. Sandré, C. Colliex, Ch. J. Pickard, and S. Iijima, Phys. Rev. B 63, 165408 (2001).
22. P. Blöchl, Phys. Rev. B 50, 17 953 (1994).
23. E. L. Shirley, Phys. Rev. Lett. 80, 794 (1998).
24. J. A. Soininen and E. L. Shirley, Phys. Rev. B 64, 165112 (2001).
25. S. Albrecht, L. Reining, R. D. Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).
26. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. B 57, R9385 (1998).
27. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. Lett. 80, 4514 (1998).
28. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 80, 3320 (1998).
29. R. Haydock, Solid State Phys. 35, 215 (1980).
30. A natural choice for the all electron partial waves is the solutions of the radial Schrödinger equation for the isolated atom.
31. R. Haydock, V. Heine, and M. J. Kelly, J. Phys. C 5, 2845 (1972).
32. R. Haydock, V. Heine, and M. J. Kelly, J. Phys. C 8, 2591 (1975).
33. A. Filipponi, J. Phys.: Condens. Matter 3, 6489 (1991).
34. L. X. Benedict and E. L. Shirley, Phys. Rev. B 59, 5441 (1999).
35. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
36. C. Lanczos, J. Res. Natl. Bur. Stand. 49, 33 (1952).
37. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
38. L. Hedin, Phys. Rev. 139, A796 (1965).
39. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 35, 5585 (1987).
40. B. Pfrommer, D. Raczkowski, A. Canning, and S. G. Louie, Calculations were performed with computer code PARATEC (PARALLEL Total Energy Code) (Lawrence Berkeley National Laboratory, Berkeley, CA, 2002) (with contributions from F. Mauri, M. Cote, Y. Yoon, Ch. Pickard, and P. Haynes). For more information see www.nersc.gov/projects/paratec
41. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
42. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
43. Y. Ma, N. Wassdahl, P. Skytt, J. Guo, J. Nordgren, P. D. Johnson, J. E. Rubensson, T. Boske, W. Eberhardt, and S. D. Kevan, Phys. Rev. Lett. 69, 2598 (1992).
44. X. Weng, P. Rez, and H. Ma, Phys. Rev. B 40, 4175 (1989).
45. J. J. Rehr (personal communication).
46. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 48, 17 791 (1993).
47. B. Arnaud and M. Alouani, Phys. Rev. B 62, 4464 (2000).
48. F. Jollet and C. Noguera, Phys. Status Solidi B 179, 473 (1993).
49. J. Chaboy, M. Benfatto, and I. Davoli, Phys. Rev. B 52, 10 014 (1995).
50. I. Tanaka, J. Kawai, and H. Adachi, Phys. Rev. B 52, 11 733 (1995).
51. Z. Wu, F. Jollet, and F. Seifert, J. Phys.: Condens. Matter 10, 8083 (1998).
52. P. Lagarde, A. M. Flank, G. Tourillon, R. C. Liebermann, and J. P. Itié, J. Phys. I 2, 1043 (1992).
53. F. Bart, F. Jollet, J. P. Duraud, and L. Douillard, Phys. Status Solidi B 176, 163 (1993).
54. G. Will, M. Bellotto, W. Parrish, and M. Hart, J. Appl. Crystallogr. 21, 182 (1988).
55. E. K. Chang, M. Rohlfing, and S. G. Louie, Phys. Rev. Lett. 85, 2613 (2000).
56. V. Olevano (personal communication).