Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate

Journal of Physics Condensed Matter

Volumn 20, Issue 9, 2008, Pages

  Rankin, Rees B ^a   Sholl, David S ^b,c   Johnson, J Karl ^a,c  

^a University of Pittsburgh   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

^c NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; DENSITY FUNCTIONAL THEORY; INTERFACES (MATERIALS); INTERFACIAL ENERGY; ZINC COMPOUNDS;

SURFACE FORMATION ENERGY; SURFACE TERMINATION ARTIFACTS;

SURFACE STRUCTURE;

EID: 41849114560     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/9/095001     Document Type: Article

References (46)

1. Shoko E, McLellan B, Dicks A L and da Costa J C D 2006 Int. J. Coal Geol. 65 213
2. Park N K, Lee D H, Jun J H, Lee J D, Ryu S O, Lee T J, Kim J C and Chang C H 2006 Fuel 85 227
3. Park N K, Lee D H, Lee J D, Chang W C, Ryu S O and Lee T J 2005 Fuel 84 2158
4. Park N K, Lee J D, Lee T J, Ryu S O and Chang C H 2005 Fuel 84 2165
5. Diaz-Somoano M, Lopez-Anton M A and Martinez-Tarazona M R 2004 Energy Fuels 18 1238
6. Ikenaga N, Ohgaito Y, Matsushima H and Suzuki T 2004 Fuel 83 661
7. Hafner J, Wolverton C and Ceder G 2006 MRS Bull. 31 659
8. Hammer B 2006 Top. Catal. 37 3
9. Hammer B and Nørskov J K 2000 Adv. Catal. 45 71
10. Greeley J, Nørskov J K and Mavrikakis M 2002 Annu. Rev. Phys. Chem. 53 319
11. Sholl D S 2006 Chem. Model.: Appl. Theory 4 108
12. Rankin R B, Campos A, Tian H, Johnson J K, Spivey D, Sholl D S and Siriwardane R 2007 J. Am. Ceram. Soc. at press
13. Kresse G and Hafner J 1993 Phys. Rev. B 47 558
14. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
15. Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
16. Vanderbilt D 1990 Phys. Rev. B 41 7892
17. Blöchl P E 1994 Phys. Rev. B 50 17953
18. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
19. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
20. Bartram S F and Slepetys R A 1961 J. Am. Ceram. Soc. 44 493
21. Davies M J, Parker S C and Watson G W 1994 J. Mater. Chem. 4 813
22. Yanina S V and Carter C B 2002 Surf. Sci. 513 L402
23. Pentcheva R, Wendler F, Meyerheim H L, Mortiz W, Jedrecy N and Scheffler M 2005 Phys. Rev. Lett. 94 126101
24. Hendy S, Walker B, Laycock N and Ryan M 2003 Phys. Rev. B 67 085407
25. Mariotto G, Murphy S and Shvets I V 2002 Phys. Rev. B 66 245426
26. Weiss W, Barbieri A, Van Hove M A and Somorjai G A 1993 Phys. Rev. Lett. 71 1848
27. Anantharaman M R, Reijne S, Jacobs J P, Brongersma H H, Smits R H H and Seshan K 1999 J. Mater. Sci. 34 4279
28. Shvets I V, Mariotto G, Jordan K, Berdunov N, Kantor R and Murphy S 2004 Phys. Rev. B 70 155406
29. Schweinfest R, Kostlmeier S, Ernst F, Elsasser C and Wagner T 2001 Phil. Mag. A 81 927
30. van der Laag N J, Fang C M, de With G, de Wijs G A and Brongersma H H 2005 J. Am. Ceram. Soc. 88 1544
31. Kokalj A and Causa M 1999 J. Phys.: Condens. Matter 11 7463
32. Blonski P and Kiejna A 2004 Vacuum 74 179
33. Da Silva J L F, Barreteau C, Schroeder K and Blugel S 2006 Phys. Rev. B 73 125402
34. Neugebauer J and Scheffler M 1992 Phys. Rev. B 46 16067
35. Makov G and Payne M C 1995 Phys. Rev. B 51 4014
36. Bengtsson L 1999 Phys. Rev. B 59 12302
37. Asthagiri A and Sholl D S 2004 J. Mol. Catal. A 216 233
38. Asthagiri A and Sholl D S 2005 Surf. Sci. 581 66
39. Asthagiri A and Sholl D S 2006 Phys. Rev. B 73 125432
40. Noguera C 2000 J. Phys.: Condens. Matter 12 R367
41. Reuter K and Scheffler M 2002 Phys. Rev. B 65 035406
42. Reuter K and Scheffler M 2003 Phys. Rev. Lett. 90 046103
43. Stampfl C 2005 Catal. Today 105 17
44. Zhang W, Smith J R and Wang X-G 2004 Phys. Rev. B 70 024103
45. Honkala K, Hellman A, Remediakis I N, Logadottir A, Carlsson A, Dahl S, Christensen C H and Nørskov J K 2005 Science 307 555
46. Che J G, Chan C T, Jian W E and Leung T C 1998 Phys. Rev. B 57 1875