XANES calculation with an efficient "non muffin-tin" method: Application to the angular dependence of the Al K-edge in corundum

Physica Scripta T

Volumn T115, Issue , 2005, Pages 131-133

  Cabaret, Delphine ^a   Gaudry, Emilie ^a   Taillefumier, Mathieu ^a   Sainctavit, Philippe ^a   Mauri, Francesco ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; WAVE FUNCTIONS; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY;

CORE-HOLE-ELECTRON INTERACTION; PROJECTOR AUGMENTED WAVE; X-RAY ABSORPTION NEAR-EDGE STRUCTURE;

CORUNDUM;

EID: 33645616033     PISSN: 02811847     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1238/Physica.Topical.115a00131     Document Type: Article

References (19)

1. Taillefumier M, Cabaret D, Flank AM and Mauri F 2002 Phys. Rev. B 66 195107
2. Joly Y, Cabaret D, Renevier H and Natoli C R 1999 Phys. Rev. Lett. 82 2398
3. Gaudry E et al 2005 Physica Scripta T115 191
4. Kokubun J et al 2005 Physica Scripta T115 1062
5. Blöchl P E 1994 Phys. Rev. B 24 17953
6. Pickard, Ch 1997 PhD Thesis (University of Cambridge)
7. Haydock R, Heine V and Kelly M J 1972 J. Phys. C: Solid State Phys. 5 2845
8. Haydock R, Heine V and Kelly M J 1975 J. Phys. C: Solid State Phys. 8 2591
9. Pfrommer B, Raczkowski D, Canning A and Louie S G PARAllel Total Energy Code (Lawrence Berkeley National Laboratory) (with contributions from Mauri F, Cote M, Yoon Y, Pickard Ch and Haynes P)
10. For more information see http://www.nersc.gov/projects/paratec/
11. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
12. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
13. Wang Y and Perdew J P 1991 Phys. Rev. B 44 13298
14. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
15. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
16. Pickard Ch J and Mauri F 2001 Phys. Rev. B 63 245101
17. Newnham R E and de Haan Y M 1962 Z. Kristallogr. 117 235
18. Natoli C R, Misemer D K and Doniach S 1980 Phys. Rev. A 22 1104
19. Cabaret D, Sainctavit Ph Ildefonse Ph and Flank AM 1996 J. Phys. Condens. Matter 8 3691