First-principles study of diffusion of oxygen vacancies and interstitials in ZnO

Journal of Physics Condensed Matter

Volumn 21, Issue 19, 2009, Pages

  Huang, Gui Yang ^a   Wang, Chong Yu ^a,b   Wang, Jian Tao ^c  

^a TSINGHUA UNIVERSITY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^c INSTITUTE OF PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO TOTAL ENERGIES; ANNEALING PROCESS; FIRST-PRINCIPLES STUDIES; GENERALIZED GRADIENT APPROXIMATIONS; INTERSTITIAL DIFFUSIONS; INTERSTITIALS; LOCAL DENSITY-APPROXIMATION; P-TYPE ZNO; SELF DIFFUSIONS; ZNO;

DIFFUSION; OXYGEN; SEMICONDUCTING ZINC COMPOUNDS; VACANCIES; WEAR RESISTANCE; ZINC OXIDE;

OXYGEN VACANCIES;

EID: 65449141300     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/19/195403     Document Type: Article

References (21)

1. Ozgur U, Alivov Y I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J and Morkoc H 2005 J. Appl. Phys. 98 041301
2. Bozdog C, Przybylinska H, watkins G D, Harle V, Scholz F, Mayer M, Kamp M, Molnar R J, Wickenden A E, Koleske D D and Henry R L 1999 Phys. Rev. B 59 12479
3. Moore W J and Williams E L 1959 Discuss. Faraday Soc. 28 86
4. Hoffman J W and Lauder I 1970 Trans. Faraday Soc. 66 2346
5. Robin R, Cooper A R and Heuer A H 1973 J. Appl. Phys. 44 3770
6. Tomlins G W, Routbort J L and Mason T O 1998 J. Am. Ceram. Soc. 81 869
7. Haneda H, Sakaguchi I, Watanabe A, Ishigaki T and Tanaka J 1999 J. Electroceram. 4 41
8. Sabioni A C S, Ramos M J F and Ferraz W B 2003 Mater. Res. 6 173
9. Erhart P and Albe K 2006 Phys. Rev. B 73 115207
10. Janotti A and Van de Walle C G 2007 Phys. Rev. B 76 165202
11. Glicksman M E 2000 Diffusion in Solids: Field Theory, Solid-State Principles and Applications (New York: Wiley)
12. Kresse G and Hafner J 1993 Phys. Rev. B 47 558
13. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
14. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
15. 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
16. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1993 Phys. Rev. B 48 4978
17. Blöchl P E 1994 Phys. Rev. B 50 17953
18. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
19. Henkelman G, Jhannesson G and Jonsson H Progress on Theoretical Chemistry and Physics 2000 (Dordrecht: Kluwer Academic) p269
20. Henkelman G, Uberuaga B P and Jonsson H 2000 J. Chem. Phys. 113 9901
21. The implementations of the climbing image nudged elastic band and the dimer method for VASP were obtained from http://theory.cm.utexas.edu/henkelman