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Tight-binding Hamiltonian from first-principles calculations

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Scientific Modeling and Simulations

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 68))

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References

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

    Article  ADS  Google Scholar 

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

    Article  ADS  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  Google Scholar 

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

    Article  ADS  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  ADS  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  ADS  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)

    Google Scholar 

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

    Article  MATH  ADS  Google Scholar 

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

    Article  ADS  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  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  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  ADS  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  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  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  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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Correspondence to Cai-Zhuang Wang .

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Wang, CZ., Lu, WC., Yao, YX., Li, J., Yip, S., Ho, KM. (2008). Tight-binding Hamiltonian from first-principles calculations. In: Yip, S., de la Rubia, T.D. (eds) Scientific Modeling and Simulations. Lecture Notes in Computational Science and Engineering, vol 68. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9741-6_8

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