Surface relaxation and oxygen adsorption behavior of different SiC polytypes: A first-principles study

Journal of Physics Condensed Matter

Volumn 22, Issue 26, 2010, Pages

  Wang, Junjie ^a   Zhang, Litong ^a   Zeng, Qingfeng ^a   Vignoles, Gérard L ^b   Cheng, Laifei ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

^b UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTROSTATIC INTERACTIONS; FIRST-PRINCIPLES STUDY; OXYGEN ADSORPTION; REAL NUMBER; SIC POLYTYPES; SPIN DENSITY DISTRIBUTIONS; STACKING ORIENTATION; STACKING SEQUENCE;

DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; NUMBER THEORY; OXYGEN; SILICON; SURFACE RELAXATION;

SILICON CARBIDE;

INORGANIC COMPOUND; OXYGEN; SILICON CARBIDE; SILICON DERIVATIVE;

ADSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; CARBON COMPOUNDS, INORGANIC; MODELS, CHEMICAL; OXYGEN; QUANTUM THEORY; SILICON COMPOUNDS; SURFACE PROPERTIES;

EID: 77953107321     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/26/265003     Document Type: Review

References (44)

1. Chelnokov V E and Syrkin A L 1997 Mater. Sci. Eng. B 46 248
2. Porter L M and Davis R F 1995 Mater. Sci. Eng. B 34 83
3. Verma A R and Krishna P 1966 Polymorphism and Polytypism in Crystals (New York: Wiley)
4. Jagodzinski H 1949 Acta Crystallogr. 2 201
5. Jagodzinski H 1954 Acta Crystallogr. 7 300
6. Vignoles G L 1992 J. Cryst. Growth 118 430
7. Vignoles G L and Ducasse L 1995 J. Phys. Chem. 99 5402
8. Vignoles G L 1993 Int. J. Bifurc. Chaos 3 1177
9. Sabisch M, Krüger P and Pollmann J 1997 Phys. Rev. B 55 10561
10. Di Ventra M and Pantelides S T 1999 Phys. Rev. Lett. 83 1624
11. Schmeier D, Batchelor D R, Mikalo R P, Hoffmann P and Lloyd-Spetz A 2001 Appl. Surf. Sci. 184 340
12. Amy F, Soukiassian P, Hwu Y K and Brylinski C 2002 Phys. Rev. B 65 165323
13. Catellani A and Cicero G 2007 J. Phys. D: Appl. Phys. 40 6215
14. Umeda T et al 2004 Phys. Rev. B 70 235212
15. Radtke C, Baumvol I J R, Ferrera B C and Stedile F C 2004 Appl. Phys. Lett. 85 3402
16. Soukiassian P and Amy F 2005 J. Electron Spectrosc. 783 144
17. Olander J and Larsson K M E 2003 Phys. Rev. B 67 115306
18. Knaup J M et al 2005 Phys. Rev. B 72 115323
19. Knaup J M et al 2005 Phys. Rev. B 71 235321
20. Wachowicz E, Rurali R, Ordejón P and Hyldgaard P 2005 Comput. Mater. Sci. 33 13
21. Dek P, Buruzs A, Gali A and Frauenheim T 2006 Phys. Rev. Lett. 96 236803
22. Dek P, Knaup J M, Hornos T, Thill C, Gali A and Frauenheim T 2007 J. Phys. D: Appl. Phys. 40 6242
23. Baumeier B, Krüger P and Pollmann J 2008 Phys. Rev. B 78 245318
24. Dek P, Aradi B, Knaup J M and Frauenheim T 2009 Phys. Rev. B 79 085314
25. Schultz H and Thiemann K H 1979 Solid State Commun. 32 783
26. Mesquita A H G 1967 Acta Crystallogr. 23 610
27. Guth J R and Petuskey W T 1987 J. Phys. Chem. 91 5361
28. O'Keeffe M 1991 Chem. Mater. 3 332
29. Cheng C, Heine V and Needs R 1990 J. Phys.: Condens. Matter 2 5115
30. Wang J J, Zhang L T, Zeng Q F, Vignoles G L, Cheng L F and Guette A 2009 Phys. Rev. B 79 125304
31. Wang J J, Zhang L T, Zeng Q F, Vignoles G L, Cheng L F and Guette A 2009 Chin. Sci. Bull. 54 1487
32. Delley B 1990 J. Chem. Phys. 92 508
33. Delley B 2000 J. Chem. Phys. 113 7756
34. Vosko S J, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
35. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
36. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
37. Hehre W J, Radom L, Schlyer P v R and Pople J A 1986 AbInitio Molecular Orbital Theory (New York: Wiley)
38. Villars P and Calvert L D 1991 Pearson's Handbook of Crystallographic Data for Intermetallic Phases 2nd edn (Cleveland, OH: ASM International)
39. Madelung O et al 1982 Physics of Group IV Elements and III-V Compounds (Landolt-Bornstein New Series Group II vol 17a) (Berlin: Springer)
40. Bauer A, Kräusslich J, Dressler L, Kuschnerus P, Wolf J, Goetz K, Käckell P, Furthmüller J and Bechstedt F 1998 Phys. Rev. B 57 2647
41. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
42. Yin M T and Cohen M L 1984 Phys. Rev. B 29 6996
43. Mélinon P, Masenelli B, Tournus F and Perez A 2007 Nat. Mater. 6 479
44. Govind N, Petersen M, Fitzgerald G, King-Smith D and Andzelm J 2003 Comput. Mater. Sci. 28 250