Calculation of the work function with a local basis set

Surface Science

Volumn 600, Issue 24, 2006, Pages

  Doll, K ^a  

^a TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

Density functional theory; Gaussian basis set; Work function

Indexed keywords

CODES (STANDARDS); COMPUTATIONAL METHODS; PROBABILITY DENSITY FUNCTION;

GAUSSIAN BASIS SET; WORK FUNCTION;

ELECTRONIC STRUCTURE;

EID: 33845200054     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.10.025     Document Type: Article

References (29)

1. Skriver H.L., and Rosengaard N.M. Phys. Rev. B 46 (1992) 7157
2. Sham L.J., and Kohn W. Phys. Rev. 145 (1966) 561
3. Janak J.F. Phys. Rev. B 18 (1978) 7165
4. Perdew J.P. In: Dreizler R.M., and da Providência J. (Eds). Density Functional Methods in Physics (1985), Plenum, New York
5. Boettger J.C., Birkenheuer U., Krüger S., Rösch N., and Trickey S.B. Phys. Rev. B 52 (1995) 2025
6. Doll K. Surf. Sci. 544 (2003) 103
7. Ferrari A.M., and Pisani C. J. Phys. Chem. B 110 (2006) 7909
8. Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N.M., Doll K., Civalleri B., Bush I.J., D'Arco Ph., and Llunell M. crystal2003 User's Manual (2003), University of Torino, Torino
9. Feibelman P.J. Phys. Rev. B 51 (1995) 7867
10. Doll K., Harrison N.M., and Saunders V.R. J. Phys.: Condens. Matter 11 (1999) 5007
11. Doll K., and Harrison N.M. Chem. Phys. Lett. 317 (2000) 282-289
12. Doll K., and Harrison N.M. Phys. Rev. B 63 (2001) 165410
13. Doll K. Surf. Sci. 573 (2004) 464
14. Doll K. Eur. Phys. J. B 22 (2001) 389
15. Doll K. Phys. Rev. B 66 (2002) 155421
16. Perdew J., and Zunger A. Phys. Rev. B 23 (1981) 5048
17. Neef M., and Doll K. Surf. Sci. 600 (2006) 1085
18. Crapper M.D., Riley C.E., Sweeney P.J.J., McConville C.F., and Woodruff D.P. Europhys. Lett. 2 (1986) 857
19. Kadodwala M.F., Davis A.A., Scragg G., Cowie B.C.C., Kerkar M., Woodruff D.P., and Jones R.G. Surf. Sci. 324 (1995) 122
20. Migani A., Sousa C., and Illas F. Surf. Sci. 574 (2005) 297
21. Goddard P.J., and Lambert R.M. Surf. Sci. 67 (1977) 180
22. Michaelson H.B. J. Appl. Phys. 48 (1977) 4729
23. Salmerón M., Ferrer S., Jazzar M., and Somorjai G.A. Phys. Ref. B 28 (1983) 6758
24. In: Lide D.R. (Ed). CRC Handbook of Chemistry and Physics. 80th ed. (1999/2000), CRC Press, Boca Raton
25. Kokko K., Salo P.T., Laihia R., and Mansikka K. Phys. Rev. B 52 (1995) 1536
26. Mittendorfer F., and Hafner J. Surf. Sci. 472 (2001) 133
27. Baud S., Ramseyer C., Bihlmayer G., Blügel S., Barreteau C., Desjonquères M.C., Spanjaard D., and Bernstein N. Phys. Rev. B 70 (2004) 235423
28. Leatherman G.S., Diehl R.D., Kaukasoina P., and Lindroos M. Phys. Rev. B 53 (1996) 10254
29. Blass P.M., Zhou X.-L., and White J.M. Surf. Sci. 215 (1989) 74