Skip to main content
SpringerLink
Log in

Tight-binding Hamiltonian from first-principles calculations

  • Published:
Scientific Modeling and Simulation SMNS

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

References

  1. Andersen O.K., Jepsen O.: Phys. Rev Lett. 53, 2571 (1984)

    Article  ADS  CAS  Google Scholar 

  2. Andersen O.K., Sha-Dasgupta T.: Phys.Rev. B 62, R16219 (2000)

    Article  ADS  CAS  Google Scholar 

  3. Andersen O.K. et al.: Electronic structure and physical properties of solid. The uses of the LMTO method. In: Dreysse, H.(eds) Springer Lecture Notes in Physics, Springer, New York (2000)

    Google Scholar 

  4. Sankey O.F., Niklewski D.J.: Phys. Rev. B 40, 3979 (1989)

    Article  ADS  Google Scholar 

  5. Porezag D., Frauenheim Th., Köhler Th., Seifert G., Kaschner R.: Phys. Rev. B 51, 12947 (1995)

    Article  ADS  CAS  Google Scholar 

  6. McMahan A.K., Klepeis J.E.: . Phys. Rev. B 56, 12250 (1997)

    Article  ADS  CAS  Google Scholar 

  7. Lu W.C., Wang C.Z., Schmidt M.W., Bytautas L., Ho K.M., Ruedenberg K.: J. Chem. Phys. 120, 2629 (2004)

    Article  PubMed  ADS  CAS  Google Scholar 

  8. Lu W.C., Wang C.Z., Schmidt M.W., Bytautas L., Ho K.M., Ruedenberg K.: J. Chem. Phys. 120, 2638 (2004)

    Article  PubMed  ADS  CAS  Google Scholar 

  9. Lu, W.C., Wang, C.Z., Chan, Z.L., Ruedenberg, K., Ho, K.M.: Phys Rev. B 70, 041101 (R) (2004)

    Google Scholar 

  10. Lu W.C., Wang C.Z., Ruedenberg K., Ho K.M.: Phys. Rev. B 72, 205123 (2005)

    Article  ADS  Google Scholar 

  11. Chan T.-L., Yao Y.X., Wang C.Z., Lu W.C., Li J., Qian X.F., Yip S., Ho K.M.: Phys. Rev. B 76, 205119 (2007)

    Article  ADS  Google Scholar 

  12. Qian, X.-F., Li, J., Wang, C.-Z., Qi, L., Chan, T.-L., Yao, Y.-X., Ho, K.-M., Yip, S.: Phys. Rev. B, (to be published)

  13. Slater J.C., Koster G.F.: Phys. Rev. 94, 1498 (1954)

    Article  MATH  ADS  CAS  Google Scholar 

  14. Hamann D.R., Schluter M., Chiang C.: Phys. Rev. Lett. 43, 1494 (1979)

    Article  ADS  CAS  Google Scholar 

  15. Vanderbilt D.: Phys. Rev. B 41, 7892 (1990)

    Article  ADS  Google Scholar 

  16. Blöchl P.E.: Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  17. Kresse G., Hafner J.: Phys. Rev. B 47, 558 (1993)

    Article  ADS  CAS  Google Scholar 

  18. Kresse G., Furthmller J.: Phys. Rev. B 54, 169 (1996)

    Article  Google Scholar 

  19. Pulay P.: Chem. Phys. Lett. 100, 151 (1983)

    Article  ADS  CAS  Google Scholar 

  20. Sæbø S., Pulay P.: Chem. Phys. Lett. 113, 13 (1985)

    Article  ADS  Google Scholar 

  21. Sæbø S., Pulay P.: Annu. Rev. Phys. Chem. 44, 213 (1993)

    Article  Google Scholar 

  22. Löwdin P.: J. Chem. Phys. 18, 365 (1950)

    Article  ADS  Google Scholar 

  23. Tang M.S., Wang C.Z., Chan C.T., Ho K.M.: Phys. Rev. B 53, 979 (1996)

    Article  ADS  CAS  Google Scholar 

  24. Wang C.Z., Pan B.C., Ho K.M.: J. Phys. Condens. Matter 11, 2043 (1999)

    Article  ADS  CAS  Google Scholar 

  25. Yao, Y.X., Wang, C.Z., Zhang, G.P., Ji, M., Ho, K. M.: (to be published)

  26. Son Y.-W., Cohen M.L., Louie S.G.: Nature (London) 444, 347 (2006)

    Article  ADS  CAS  Google Scholar 

  27. Son Y.-W., Cohen M.L., Louie S.G.: Phys. Rev. Lett. 97, 216803 (2006)

    Article  PubMed  ADS  Google Scholar 

  28. Yan Q.M., Huang B., Yu J., Zheng F.W., Zang J., Wu J., Gu B.L., Liu F., Duan W.H.: Nano Lett. 7, 1469 (2007)

    Article  PubMed  CAS  Google Scholar 

  29. Han M.Y., Ozyilmaz B., Zhang Y., Kim P.: Phys. Rev. Lett. 98, 206805 (2007)

    Article  PubMed  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. US Department of Energy, Ames Laboratory, Ames, IA, 50011, USA

    Cai-Zhuang Wang, Yong-Xin Yao & Kai-Ming Ho

  2. Department of Physics and Astronomy, Iowa State University, Ames, IA, 50011, USA

    Cai-Zhuang Wang, Yong-Xin Yao & Kai-Ming Ho

  3. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130021, People’s Republic of China

    Wen-Cai Lu

  4. Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA, 19104, USA

    Ju Li

  5. Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

    Sidney Yip

  6. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

    Sidney Yip

Authors
  1. Cai-Zhuang Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Wen-Cai Lu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yong-Xin Yao
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Ju Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Sidney Yip
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Kai-Ming Ho
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Cai-Zhuang Wang.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Wang, CZ., Lu, WC., Yao, YX. et al. Tight-binding Hamiltonian from first-principles calculations. Sci Model Simul 15, 81–95 (2008). https://doi.org/10.1007/s10820-008-9108-y

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10820-008-9108-y

Keywords

Search

Navigation