First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(1 0 0) surface (No. 03-11)

Computational Materials Science

Volumn 29, Issue 1, 2004, Pages 89-94

  Guanzhou, Qiu ^a   Qi, Xiao ^a   Yuehua, Hu ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Electronic structure of surface; FeS2 (pyrite); Low index single crystal surfaces; Native surface state; Surface energy

Indexed keywords

CHEMICAL BONDS; CHEMICAL RELAXATION; ELECTRONIC STRUCTURE; INTERFACIAL ENERGY; LOW ENERGY ELECTRON DIFFRACTION; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY; SINGLE CRYSTALS; STOICHIOMETRY; SURFACE PHENOMENA;

SURFACE STATES;

PYRITES;

EID: 0242692470     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(03)00120-4     Document Type: Article

References (24)

1. Ennaoui A., Fiechter S., Pettenkofer C., Alonso-Vante N., Buker K., Bronold M., Hopfner C., Tributsch H. Sol. Energy Mater. Sol. Cells. 29:1993;289.
2. Buker K., Alonso-Vante N., Tributsch H. J. Appl. Phys. 72:1992;5721.
3. Ennaoui A., Fiechter S., Jaegermann W., Tributsch H. J. Electrochem. Soc. 133:1986;97.
4. K. Ellmer, H. Tributsch, in: Proceedings of the 12th Workshop on Quantum Solar Energy Conversion, Wockenstein, Sudtirol, Italy, 2000.
5. Pettenkofer C., Jaegermann W., Bronold M. Ber. Bunseges. Phys. Chem. 95:1991;560.
6. Siebert D., Stocker W. Phys. Stat. Sol. 134:1992;K17.
7. Bronold M., Tomm Y., Jaegermann W. Surf. Sci. 314:1994;L931.
8. Rosso K.M., Becker U., Hochella M.F. Am. Mineral. 84:1999;1549.
9. Hung A., Muscat J., Yarovsky I., Russo S.P. Surf. Sci. 513:2002;511.
10. Gillan M.J., Manassidis I., De Vita A. Philos. Mag. B. 69:1994;879.
11. Qiu G.Z., Xiao Q., Hu Y.H., Xu J. Trans. Nonferrous Met. Soc. China. 11:2001;19.
12. Finklea S.L., Cathey L., Amma E.L. Acta Cryst. 32:1976;529.
13. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Rev. Mod. Phys. 64:1992;1045.
14. Kleinman L., Bylander D.M. Phys. Rev. Lett. 48:1982;1425.
15. Lin J.S., Qteish A., Payne M.C., Heine V. Phys. Rev. B. 47:1993;4174.
16. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
17. Ceperley D.M., Alder B.J. Phys. Rev. Lett. 45:1980;566.
18. Monkhorst H.J., Pack J.D. Phys. Rev. B. 13:1976;5188.
19. Eyert V., Hock K.H., Fiechter S., et al. Phys. Rev. B. 57:1998;6350.
20. Opahle I., Koepernik K., Eschrig H. Comput. Mater. Sci. 17:2000;206.
21. van der Heide H., Hemmel R., van Bruggen C.F., Hass C. J. Solid State Chem. 33:1980;17.
22. Tsay M.-Y., Huang Y.-s., Chen Y.-F. J. Appl. Phys. 74:1993;2786.
23. Mishra K.K., Osseo-Asare K. J. Electrochem. Soc. 135:1988;1898.
24. Mishra K.K., Osseo-Asare K. J. Electrochem. Soc. 139:1992;749.