Ab-initio investigation of Ni(Fe)/ZrO2(0 0 1) and Ni-Fe/ZrO2(0 0 1) interfaces

Surface Science

Volumn 603, Issue 14, 2009, Pages 2218-2225

  Eremeev, S V ^a,b   Schmauder, S ^c   Hocker, S ^c   Kulkova, S E ^a,b  

^a INSTITUTE OF STRENGTH PHYSICS AND MATERIALS SCIENCE   (Russian Federation)

^b TOMSK STATE UNIVERSITY   (Russian Federation)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Adhesion; Defects; Electronic band structure; Interfaces

Indexed keywords

AB INITIO; ELECTRONIC BAND STRUCTURE; HIGH-ADHESION; INTERFACES; INTERFACIAL LAYER; INTERFACIAL OXYGEN; METAL FILM; METAL-CERAMIC INTERFACE; OXIDE SUBSTRATES; PLANE-WAVE PSEUDOPOTENTIAL METHOD; WORK OF SEPARATION;

ADHESION; BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; NICKEL; OXIDE FILMS; OXYGEN; OXYGEN VACANCIES; ZIRCONIUM; ZIRCONIUM ALLOYS;

IRON ALLOYS;

EID: 66649124949     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.04.031     Document Type: Article

References (32)

1. Muñoz M.C., Gallego S., Beltrán J.I., and Cerdá J. Surf. Sci. Rep. 61 (2006) 303
2. Moorhead A.J., and Kim H.-E. J. Am. Ceram. Soc. 82 (1999) 1349
3. Christensen A., and Carter E.A. J. Chem. Phys. 114 (2001) 5816
4. Matsunaga K., Sasaki T., Shibata N., Mizoguchi T., Yamamoto T., and Ikuhara Y. Phys. Rev. B 74 (2006) 125423
5. Beltrán J.I., Gallego S., Cerdá J., and Muñoz M.C. Phys. Rev. B 68 (2003) 075401
6. Ladas S., and Sotiropoulou D. Surf. Sci. 408 (1998) 182
7. Harel S., Mariot J.M., and Hague C.F. Surf. Sci. 269-270 (1992) 1167
8. Ruff O., and Ebert F. Z. Anorg. Allg. Chem. 180 (1929) 19
9. Beltrán J.I., Gallego S., Cerdá J., and Muñoz M.C. J. Eur. Ceram. Soc. 23 (2003) 2740
10. Eremeev S.V., Nemirovich-Danchenko L.Y., and Kulkova S.E. Phys. Solid State 50 (2008) 543
11. Beltrán J.I., and Muñoz M.C. Phys. Rev. B 78 (2008) 245417
12. Yang Y., Jing C., Yang J.G., Cao S.X., and Zhang J.C. Physica B 367 (2005) 61
13. Karayannis V.G., and Moutsatsou A.K. J. Mater. Process. Technol. 171 (2006) 295
14. Humenik M., and Kingery W. J. Am. Ceram. Soc. 37 (1954) 18
15. Duh J.G., Chien W.S., and Chiou B.S. J. Mater. Sci. Lett. 8 4 (1989) 405
16. Durov A.V., Naidich Y.V., and Kostyuk B.D. J. Mater. Sci. 40 (2005) 2173
17. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
18. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
19. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
20. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
21. Kresse G., and Hafner J. J. Phys.: Condens. Matter 6 (1994) 8245
22. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
23. Christensen A., and Carter E.A. Phys. Rev. B 58 (1998) 8050
24. Finnis M.W. J. Phys: Condens. Matter 8 (1996) 5811
25. Batirev I., Alavi A., and Finnis M. Phys. Rev. Lett. 82 (1999) 1510
26. Zhang W., Smith J.R., and Evans A.G. Acta Mater. 50 (2002) 3816
27. Macedo W.A.A., and Keune W. Phys. Rev. Lett. 61 (1998) 475
28. Torija M.A., Gai Z., Myoung N., Plummer E.W., and Shen J. Phys. Rev. Lett. 95 (2005) 027201
29. Schmitz D., Charton C., Scholl A., Carbone C., and Eberhardt W. Phys. Rev. B 59 (1999) 4327
30. Herper H.C., Hoffmann E., and Entel P. Phys. Rev. B 60 (1999) 3839
31. Knöpfle K., Sandratskii L.M., and Kübler J. Phys. Rev. B 62 (2000) 5564
32. Steinle-Neumann G., Cohen R.E., and Stixrude L. J. Phys.: Condens. Matter 16 (2004) S1109