Core-level spectroscopy calculation and the plane wave pseudopotential method

Journal of Physics Condensed Matter

Volumn 21, Issue 10, 2009, Pages

  Gao, Shang Peng ^a   Pickard, Chris J ^b   Perlov, Alexander ^c   Milman, Victor ^c  

^a FUDAN UNIVERSITY   (China)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c Accelrys Limited UK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A PLANES; CORE-LEVEL SPECTROSCOPIES; CORE-LEVEL SPECTRUM; DENSITY FUNCTIONAL; PLANE-WAVE PSEUDOPOTENTIAL METHODS; PSEUDOPOTENTIAL;

COMMUNICATION CHANNELS (INFORMATION THEORY); ELASTIC WAVES;

DENSITY FUNCTIONAL THEORY;

EID: 65449182363     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/10/104203     Document Type: Article

References (44)

1. Egerton R 1996 Electron Energy Loss Spectroscopy in the Electron Microscope (New York: Plenum)
2. Hébert-Souche C, Louf P H, Blaha P, Nelhiebel M, Luitz J, Schattschneider P, Schwarz K and Jouffrey B 2000 Ultramicroscopy 83 9-16
3. Pickard C J and Payne M C 1997 Electron. Microsc. Anal. 153 179-82
4. Gao S P, Pickard C J, Payne M C, Zhu J and Yuan J 2008 Phys. Rev. B 77 115122
5. Mo S-D and Ching W Y 2000 Phys. Rev. B 62 7901
6. Rehr J J and Ankudinov A L 2003 Int. J. Quantum Chem. 95 487-92
7. Ankudinov A L, Takimoto Y and Rehr J J 2005 Phys. Rev. B 71 165110-8
8. Shirley E L 1998 Phys. Rev. Lett. 80 794
9. Soininen J A and Shirley E L 2001 Phys. Rev. B 64 165112
10. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
11. Köstlmeier S and Elsässer C 1999 Phys. Rev. B 60 14025
12. Elsässer C and Köstlmeier S 2001 Ultramicroscopy 86 325-37
13. Gao S-P, Zhang A, Zhu J and Yuan J 2004 Appl. Phys. Lett. 84 2784-6
14. Gao S-P, Zhu J and Yuan J 2004 Chem. Phys. Lett. 400 413-8
15. Gao S-P, Jiang J, Cao M, Zhu J and Yuan J 2004 Phys. Rev. B 69 214419
16. Zhu J, Gao S-P, Zhang A-H and Yuan J 2005 J. Electron Microsc. 54 293-8
17. Pickard C J 1997 PhD Thesis University of Cambridge
18. Rez P, Alvarez J R and Pickard C 1999 Ultramicroscopy 78 175-83
19. Jayawardane D N, Pickard C J, Brown L M and Payne M C 2001 Phys. Rev. B 64 115107
20. Segall M D, Philip J D L, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2957-73
21. Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567-70
22. Blöchl P E 1994 Phys. Rev. B 50 17953
23. Accelrys 2008 Materials Studio 4.4
24. Taillefumier M, Cabaret D, Flank A-M and Mauri F 2002 Phys. Rev. B 66 195107
25. Hébert C 2007 Micron 38 12-28
26. Gregori G, Kleebe H-J, Mayra H and Ziegler G 2006 J. Eur. Ceram. Soc. 26 1473-9
27. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865-8
28. Mizoguchi T, Tanaka I, Gao S and Pickard C J 2008 J. Phys.: Condens. Matter submitted
29. Hébert C, Luitz J and Schattschneider P 2003 Micron 34 7
30. Kawasaki N, Sugiyama N, Otsuka Y, Hashimoto H, Tsujimoto M, Kurata H and Isoda S 2008 Ultramicroscopy 108 399-406
31. Rabadanov M K and Ataev M B 2002 Crystallogr. Rep. 47 33-8
32. Wyckoff R W G 1963 Crystal Structures (New York: Interscience) pp 298-306
33. Marlo M and Milman V 2000 Phys. Rev. B 62 2899-907
34. Mirguet C, Calmels L and Kihn Y 2006 Micron 37 442-8
35. Paxton A T, Schilfgaarde M v, MacKenzie M and Craven A J 2000 J. Phys.: Condens. Matter 12 729-50
36. Scott A J, Brydson R, MacKenzie M and Craven A J 2001 Phys. Rev. B 63 245105
37. Wibbelt M, Kohl H and Kohler-Redlich P 1999 Phys. Rev. B 59 11739-45
38. Jaouen M, Hug G, Gonnet V, Demazeau G and Tourillon G 1995 Microsc. Microanal. Microstruct. 6 127-39
39. Arenal R, Kociak M and Zaluzec N J 2007 Appl. Phys. Lett. 90 204105
40. Moreau P, Boucher F, Goglio G, Foy D, Mauchamp V and Ouvrard G 2006 Phys. Rev. B 73 195111
41. Moreno M S, Jorissen K and Rehr J J 2007 Micron 38 1-11
42. Strocov V N, Schmitt T, Rubensson J E, Blaha P, Paskova T and Nilsson P O 2004 Phys. Status Solidi b 241 R27-9
43. de Andrade A V C, da Silva J C Z, Paiva-Santos C O, Weber C, dos Santos Utuni V H, Tebcherani S M, Ferreira Borges C P, da Costa E and Martinez Manent S 2004 Synthesis and crystal phase evaluation of hydroxylapatite using the Rietveld-maximum entropy method 28th Int. Conf. on Advanced Ceramics and Composites B: Ceramics Engineering and Science Proc. vol 25 ed E Lara-Curzio and M J Ready (New York: Wiley) pp 639-45 (Pubitemid 43182691)
44. Yashima M, Sakai A, Kamiyama T and Hoshikawa A 2003 J. Solid State Chem. 175 272-7