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Corrections to the density-functional theory electronic spectrum: copper phthalocyanine

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Abstract

A method for improving the electronic spectrum of standard Density-Functional Theory (DFT) calculations (i.e., LDA or GGA approximations) is presented, and its application is discussed for the case of the copper phthalocyanine (CuPc) molecule. The method is based on a treatment of exchange and correlation in a many-body Hamiltonian, and it leads to easy-to-evaluate corrections to the DFT eigenvalues. Self-interaction is largely corrected, so that the modified energy levels do not suffer from spurious crossings, as often encountered for CuPc in DFT, and they remedy the standard underestimation of the gap. As a specific example we study the sequence and position of the CuPc molecular orbitals, which are wrongly calculated by standard DFT, and show that they are correctly reproduced after our corrections are included. The suggested method is fast and simple and, while not as accurate as hybrid or semiempirical functionals for molecular levels, it can be easily applied to any local-orbital DFT approach, improving on several important limitations of standard DFT methods.

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References

  1. R.H. Friend, R.W. Gymer, A.B. Holmes, J.H. Burroughes, R.N. Marks, C. Taliani, D.D.C. Bradley, D.A. Dos Santos, J.L. Brédas, M. Lögdlund, W.R. Salaneck, Nature 397, 121 (1999)

    Article  ADS  Google Scholar 

  2. G. Horowitz, J. Mater. Res. 19, 1946 (2004)

    Article  ADS  Google Scholar 

  3. P. Peumans, S. Uchida, S.R. Forrest, Nature 425, 158 (2003)

    Article  ADS  Google Scholar 

  4. W.R. Salaneck, K. Seki, A. Kahn, J.J. Pireaux (eds.), Conjugated Polymer and Molecular Interfaces (Dekker, New York, 2001)

    Google Scholar 

  5. N. Koch, J. Phys.: Condens. Matter 20, 184008 (2008)

    ADS  Google Scholar 

  6. P.S. Bagus, V. Staemmler, C. Wöll, Phys. Rev. Lett. 89, 096104 (2002)

    Article  ADS  Google Scholar 

  7. R. Scholz, A.Y. Kobitski, D.R.T. Zahn, M. Schreiber, Phys. Rev. B 72, 245208 (2005)

    Article  ADS  Google Scholar 

  8. G. Heimel, L. Romaner, J.-L. Brédas, E. Zojer, Phys. Rev. Lett. 96, 196806 (2006)

    Article  ADS  Google Scholar 

  9. M.G. Betti, A. Kanjilal, C. Mariani, H. Vázquez, Y.J. Dappe, J. Ortega, F. Flores, Phys. Rev. Lett. 100, 027601 (2008)

    Article  ADS  Google Scholar 

  10. I.G. Hill, A. Kahn, Z.G. Soos, R.A. Pascal Jr., Chem. Phys. Lett. 327, 181 (2000)

    Article  ADS  Google Scholar 

  11. T. Schwieger, H. Peisert, M.S. Golden, M. Knupfer, J. Fink, Phys. Rev. B 66, 155207 (2002)

    Article  ADS  Google Scholar 

  12. S. Kera, Y. Yabuuchi, H. Yamane, H. Setoyama, K.K. Okudaira, A. Kahn, N. Ueno, Phys. Rev. B 70, 085304 (2004)

    Article  ADS  Google Scholar 

  13. D.R.T. Zahn, G.N. Gavrila, M. Gorgoi, Chem. Phys. 325, 99 (2006)

    Article  Google Scholar 

  14. V.Yu. Aristov, O.V. Molodtsova, V. Maslyuk, D.V. Vyalikh, V.M. Zhilin, Yu.A. Ossipyan, T. Bredow, I. Mertig, M. Knupfer, Appl. Surf. Sci. 254, 20 (2007)

    Article  ADS  Google Scholar 

  15. F. Evangelista, V. Carravetta, B. Jansik, S. Stranges, A. Ruocco, J. Chem. Phys. 126, 124709 (2007)

    Article  ADS  Google Scholar 

  16. A. Calzolari, A. Ferretti, M. Buongiorno Nardelli, Nanotechnology 18, 424013 (2007)

    Article  ADS  Google Scholar 

  17. A. Rosa, E.J. Baerends, Inorg. Chem. 33, 584 (1994)

    Article  Google Scholar 

  18. N. Marom, O. Hod, G.E. Scuseria, L. Kronik, J. Chem. Phys. 128, 164107 (2008)

    Article  ADS  Google Scholar 

  19. A.D. Becke, J. Chem. Phys. 98, 5648 (1993)

    Article  ADS  Google Scholar 

  20. J. Paier, M. Marsman, G. Kresse, J. Chem. Phys. 127, 024103 (2007)

    Article  ADS  Google Scholar 

  21. S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3 (2008)

    Article  ADS  Google Scholar 

  22. R. Oszwaldowski, H. Vázquez, P. Pou, J. Ortega, R. Pérez, F. Flores, J. Phys.: Condens. Matter 15, S2665 (2003)

    ADS  Google Scholar 

  23. H. Vázquez, R. Oszwaldowski, P. Pou, J. Ortega, R. Pérez, F. Flores, A. Kahn, Europhys. Lett. 65, 802 (2004)

    Article  ADS  Google Scholar 

  24. H. Vázquez, W. Gao, F. Flores, A. Kahn, Phys. Rev. B 71, 041306(R) (2005).

    Article  ADS  Google Scholar 

  25. H. Vázquez, Y.J. Dappe, J. Ortega, F. Flores, J. Chem. Phys., J. Chem. Phys. 126, 144703 (2007)

    ADS  Google Scholar 

  26. P. Pou, R. Pérez, F. Flores, A. Levy Yeyati, A. Martín-Rodero, J.M. Blanco, F.J. García-Vidal, J. Ortega, Phys. Rev. B 62, 4309 (2000)

    Article  ADS  Google Scholar 

  27. H. Vázquez, Ph.D. dissertation, Universidad Autónoma de Madrid (2006)

  28. J.F. Janak, Phys. Rev. B 18, 7165 (1978)

    Article  ADS  Google Scholar 

  29. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)

    Article  ADS  Google Scholar 

  30. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002)

    ADS  Google Scholar 

  31. P. Jelínek, H. Wang, J.P. Lewis, O.F. Sankey, J. Ortega, Phys. Rev. B 71, 235101 (2005)

    Article  ADS  Google Scholar 

  32. W.R. Salaneck, Phys. Rev. Lett. 40, 60 (1978)

    Article  ADS  Google Scholar 

  33. J.D. Sau, J.B. Neaton, H.J. Choi, S.G. Louie, M.L. Cohen, Phys. Rev. Lett. 101, 026804 (2008)

    Article  ADS  Google Scholar 

  34. Y.J. Dappe, R. Oszwaldowski, P. Pou, J. Ortega, R. Pérez, F. Flores, Phys. Rev. B 73, 235124 (2006)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. DTU Nanotech, Technical University of Denmark, 2800, Kgs. Lyngby, Denmark

    H. Vázquez, M. Brandbyge & A. P. Jauho

  2. Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 53, Prague, Czech Republic

    P. Jelínek

  3. Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015, Helsinki, Finland

    A. P. Jauho

  4. Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    F. Flores

Authors
  1. H. Vázquez
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  2. P. Jelínek
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  5. F. Flores
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Correspondence to H. Vázquez.

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Vázquez, H., Jelínek, P., Brandbyge, M. et al. Corrections to the density-functional theory electronic spectrum: copper phthalocyanine. Appl. Phys. A 95, 257–263 (2009). https://doi.org/10.1007/s00339-008-5022-0

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  • DOI: https://doi.org/10.1007/s00339-008-5022-0

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