A theoretical study of O chemisorption on GaN (0 0 0 1)/(0 0 0 1̄) surfaces

Solid State Communications

Volumn 108, Issue 12, 1998, Pages 953-958

  Elsner, J ^a   Gutierrez, R ^a   Hourahine, B ^b   Jones, R ^b   Haugk, M ^a   Frauenheim, Th ^a  

^a CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF EXETER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMISORPTION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY GAP; OXYGEN; SURFACE STRUCTURE;

CHARGE DENSITY FUNCTIONAL BASED TIGHT BINDING APPROACH; SURFACE RECONSTRUCTION;

SEMICONDUCTING GALLIUM COMPOUNDS;

EID: 0032205884     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(98)00465-7     Document Type: Article

References (24)

1. Prabhakaran, K., Andersson, T.G. and Nozawa, K., Appl. Phys. Lett., 69, 1996, 3212.
2. Smith, L.L., King, S.W., Nemanich, R.J. and Davis, R.F., J. of Electronic Materials, 25, 1995, 805.
3. Bermudez, V.M., J. Appl. Phys., 80, 1996, 1190.
4. Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, Th., Shuhai, S. and Seifert, G., Phys. Rev., B58, 1998, 7260.
5. Porezag, D., Frauenheim, Th., Köhler, Th., Kaschner, R. and Seifert, G., Phys. Rev., B51, 1995, 12947.
6. Elsner, J., Jones, R., Sitch, P.K., Porezag, D., Elstner, M., Frauenheim, Th., Heggie, M.I., Öberg, S. and Briddon, P., Phys. Rev. Lett., 79, 1997, 3672.
7. Northrup, J.E. and Neugebauer, J., Phys. Rev., B53, 1996, 10477.
8. Elsner, J., Haugk, M., Jungnickel, G. and Frauenheim, Th., Solid State Commun., 106, 1998, 739.
9. Smith, A.R., Feenstra, R.M., Greve, D.W., Neugebauer, J. and Northrup, J.E., Phys. Rev. Lett., 79, 1997, 3934.
10. Fritsch, J., Sankey, O.F., Schmidt, K.E. and Page, J.B., presented at the 1997 MRS Fall Meeting, Boston, 1997.
11. Smith, A.R., Feenstra, R.M., Greve, D.W., Shin, M.S., Skowronski, M., Neugebauer, J. and Northrup, J.E., Appl. Phys. Lett., 72, 1998, 2114.
12. Neugebauer, J. and Van de Walle, C., Appl. Phys. Lett., 69, 1996, 503.
13. Mattila, T. and Nieminen, R.M., Phys. Rev., B55, 1997, 9571.
14. Neugebauer, J. and Van de Walle, C.G., Festk örperprobleme, 35, 1996, 25.
15. CRC Handbook of Chemistry and Physics, 67 ed. (Edited by R.C. West). CRC, Boca Raton, FL, 1986.
16. 2 molecule adopts a paramagnetic triplet structure in the ground-state. The SCC-DFTB method only performs spin unpolarized calculations, i.e. it gives the energy for the singlet state. We therefore correct the SCC-DFTB energy for the singlet state by the energy difference between singlet and triplet state which we obtained from an SCF-LDA calculation to be 1.02 eV.
17. Dean, J.A., Lange's Handbook of Chemistry. McGraw Hill, New York, 1985.
18. Moll, N., Kley, A., Pehlke, E. and Scheffler, M., Phys. Rev., B54, 1996, 8844.
19. Northrup, J.E., Di Felice, R. and Neugebauer, J., Phys. Rev., B55, 1997, 13878.
20. Hacke, P., Feuillet, G., Okumura, H. and Yoshida, S., Appl. Phys. Lett., 69, 1996, 2507.
21. Iwata, K., Asahi, H., Jae Yu, S., Asami, K., Fujita, H., Fushida, M. and Gonda, S., Jpn. J. Appl. Phys., 35, 1996, L289.
22. Hacke, P., Feuillet, G., Okumura, H. and Yoshida, S., J. Crystal Growth, 175, 1997, 94.
23. Bermudez, V.M., Jung, T.M., Doverspike, K. and Wickenden, A.E., J. Appl. Phys., 79, 1996, 110.
24. Zywietz, T., Neugebauer, J. and Scheffler, U., to be published, 1998.