Ab initio modeling of diffusion in indium oxide

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 19, 2010, Pages

  Ágoston, Péter ^a   Albe, Karsten ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955624090     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.195205     Document Type: Article

References (37)

1. H. L. Hartnagel, A. K. J. Dawar, and C. Jagadish, Semiconducting Transparent Thin Films (Institute of Physics, Bristol, 1995).
2. I. Hamberg and C. G. Granqvist, J. Appl. Phys. 60, R123 (1986). 10.1063/1.337534
3. A. Klein, Appl. Phys. Lett. 77, 2009 (2000). 10.1063/1.1312199
4. Y. Gassenbauer, R. Schafranek, A. Klein, S. Zafeiratos, M. Hävecker, A. Knop-Gericke, and R. Schlögl, Phys. Rev. B 73, 245312 (2006). 10.1103/PhysRevB.73.245312
5. L. S. Hung and C. H. Chen, Mater. Sci. Eng. R. 39, 143 (2002). 10.1016/S0927-796X(02)00093-1
6. A. Walsh, Phys. Rev. Lett. 100, 167402 (2008). 10.1103/PhysRevLett.100. 167402
7. F. Fuchs and F. Bechstedt, Phys. Rev. B 77, 155107 (2008). 10.1103/PhysRevB.77.155107
8. G. Frank and G. Köstlin, Appl. Phys. A 27, 197 (1982). 10.1007/BF00619080
9. S. P. Harvey, T. O. Mason, Y. Gassenbauer, R. Schafranek, and A. Klein, J. Phys. D 39, 3959 (2006). 10.1088/0022-3727/39/18/006
10. G. Rupprecht, Z. Phys. 139, 504 (1954). 10.1007/BF01374559
11. J. H. W. de Wit, J. Solid State Chem. 13, 192 (1975). 10.1016/0022-4596(75)90118-8
12. S. Lany and A. Zunger, Phys. Rev. Lett. 98, 045501 (2007). 10.1103/PhysRevLett.98.045501
13. P. Ágoston, P. Erhart, A. Klein, and K. Albe, J. Phys.: Condens. Matter 21, 455801 (2009). 10.1088/0953-8984/21/45/455801
14. G. P. Wirtz and H. P. Takiar, J. Am. Ceram. Soc. 64, 748 (1981). 10.1111/j.1151-2916.1981.tb15900.x
15. I. Ikuma and T. Murakami, J. Electrochem. Soc. 143, 2698 (1996). 10.1149/1.1837075
16. Y. Ikuma, M. Kamiya, N. Okumura, I. Sakaguchi, H. Haneda, and Y. Sawada, J. Electrochem. Soc. 145, 2910 (1998). 10.1149/1.1838735
17. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
18. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
19. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
20. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
21. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
23. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
24. P. Erhart, A. Klein, R. G. Egdell, and K. Albe, Phys. Rev. B 75, 153205 (2007). 10.1103/PhysRevB.75.153205
25. G. Henkelman and H. Jónsson, J. Chem. Phys. 113, 9978 (2000). 10.1063/1.1323224
26. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672
27. G. H. Vineyard, J. Phys. Chem. Solids 3, 121 (1957). 10.1016/0022- 3697(57)90059-8
28. R. L. Weiher, J. Appl. Phys. 33, 2834 (1962). 10.1063/1.1702560
29. P. Ágoston and K. Albe, Phys. Chem. Chem. Phys. 11, 3226 (2009). 10.1039/b900280d
30. O. Warschkow, D. E. Ellis, G. B. González, and T. O. Mason, J. Am. Ceram. Soc. 86, 1700 (2003). 10.1111/j.1151-2916.2003.tb03543.x
31. P. Ágoston, K. Albe, R. M. Nieminen, and M. J. Puska, Phys. Rev. Lett. 103, 245501 (2009). 10.1103/PhysRevLett.103.245501
32. Although the energy barriers do not differ much, we have found indications that the difference would increase for larger cell sizes.
33. K. A. Fichthorn and W. H. Weinberg, J. Chem. Phys. 95, 1090 (1991). 10.1063/1.461138
34. This estimate is based on the Einstein equation and assumes the equilibration of a micrometer sized sample within an hour.
35. C. Xirouchaki, G. Kiriakidis, T. F. Pedersen, and H. Fritzsche, J. Appl. Phys. 79, 9349 (1996). 10.1063/1.362612
36. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995). 10.1063/1.468728
37. J. L. Durant, Chem. Phys. Lett. 256, 595 (1996). 10.1016/0009-2614(96) 00478-2