Formation entropies of intrinsic point defects in cubic In 2O3 from first-principles density functional theory calculations

Physical Chemistry Chemical Physics

Volumn 11, Issue 17, 2009, Pages 3226-3232

  Ágoston, Péter ^a   Albe, Karsten ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 64949121816     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b900280d     Document Type: Article

References (34)

1. C. G. Van de Walle J. Neugebauer J. Appl. Phys. 2004 95 3851 3879
2. D. A. Drabold, Theory of defects in semiconductors, Springer, 2006
3. J. A. Van Vechten C. D. Thurmond Phys. Rev. B 1976 14 3539 3550
4. E. Rauls T. Frauenheim Phys. Rev. B 2004 69 155213
5. E. Rauls T. Frauenheim A. Gali P. Deák Phys. Rev. B 2003 68 155208
6. Y. Mishin M. R. Sorensen A. F. Voter Philos. Mag. A 2001 81 2591 2612
7. R. P. J. R. Fernández A. M. Monti Phys. Status Solidi B 2000 219 245 251
8. P. W. M. Jacobs M. A. H. Nerenberg J. Govindarajan T. M. Haridasan J. Phys.: Condens. Matter 1982 15 4245 4258
9. M. J. Gillan P. W. M. Jacobs Phys. Rev. B 1983 28 759 777
10. J. H. Harding Phys. Rev. B 1985 32 6861 6872
11. R. D. Hatcher R. Zeller P. H. Dederichs Phys. Rev. B 1979 19 5083 5093
12. G. B. Bachelet G. de Lorenzi Phys. Scr. 1987 T19A 311 319
13. I. Hamberg C. G. Granqvist J. Appl. Phys. 1986 60 R123
14. H. L. Hartnagel, A. K. J. Dawar and C. Jagadish, Semiconducting Transparent Thin Films, Institute of Physics Publishing, Bristol, 1995
15. J. H. W. de Wit J. Solid State Chem. 1975 13 192 200
16. G. Frank G. Köstlin Appl. Phys. A 1982 27 197 206
17. A. Klein Appl. Phys. Lett. 2000 77 2009
18. L. S. Hung C. H. Chen Mater. Sci. Eng., R 2002 39 143 222
19. C. J. Brabec N. S. Sariciftci J. C. Hummelen Adv. Funct. Mater. 2001 11 15 26
20. P. Peumans A. Yakimov S. R. Forrest J. Appl. Phys. 2003 93 3693 3723
21. D. S. Ginley C. Bright MRS Bull. 2000 25
22. S. Lany A. Zunger Phys. Rev. Lett. 2007 98 045501
23. P. Agoston P. Erhart A. Klein K. Albe Phys. Rev. B
24. M. Marezio Acta Crystallogr. 1966 20 723 728
25. G. Kresse J. Furthmüller Phys. Rev. B 1996 54 11169
26. G. Kresse J. Furthmüller Comput. Mater. Sci. 1996 6 15 50
27. P. E. Blöchl Phys. Rev. B 1994 50 17953 17979
28. G. Kresse D. Joubert Phys. Rev. B 1999 59 1758 1775
29. J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865 3868
30. H. J. Monkhorst J. D. Pack Phys. Rev. B 1976 13 5188 5192
31. D. C. Wallace, Thermodynamics of Crystals, Dover, Mineola, New York, 1998
32. D. Alfè, PHON - a program to calculate phonons using the small displacement method, 1998. Program available at http://chianti.geol.ucl.ac.uk/ ~dario/
33. B. Eisenmann and H. Schäfer, Landolt-Börnstein III/14a: Structural data of elements and intermetallic phases, Springer, Berlin, 1986
34. C. P. Flynn, Point Defects and Diffusion, Oxford University Press, Oxford, 1972