Density functional theory for superconductors - Max-Planck-Institut ...

DFT FOR SUPERCONDUCTORSlybdenum, on the other hand, indicate a systematicunderestimation of the phononic part of the kernel,K ij ph , for small temperatures. We emphasize thatthere are no phenomenological parameters involvedin the calculation. All quantities are calculatedfrom first principles. The results represent thefirst fully ab initio calculations of material-specificproperties of superconductors. The rather goodagreement with experiment is certainly encouraging.The next step toward the description of morecomplex superconductors, with band structures deviatingstrongly from spherical symmetry, will bethe implementation of the three-dimensional gapequation.References1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.2. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, A1133.3. Oliveira, L. N.; Gross, E. K. U.; Kohn, W. Phys Rev Lett 1988,60, 2430.4. Suvasini, M. B.; Gyorffy, B. L. Physica C 1992, 195, 109;Suvasini, M. B.; Temmerman, W. M.; Gyorffy, B. L. Phys RevB 1993, 48, 1202; Gyorffy, B. L.; Szotek, Z.; Temmerman,W. M.; Andersen, O. K.; Jepsen, O. Phys Rev B 1998, 58, 1025;Temmerman, W. M.; Szotek, Z.; Gyorffy, B. L.; Andersen,O. K.; Jepsen, O. Phys Rev Lett 1996, 76, 307.5. Kurth, S.; Marques, M.; Lüders, M.; Gross, E. K. U. Phys RevLett 1999, 83, 2628.6. Gell-Mann, M.; Brueckner, K. A. Phys Rev 1957, 106, 364.7. Marques, M. A. L.; Lüders, M.; Lathiotakis, N. N.; Fast, L.;Floris, A.; Continenza, A.; Profeta, G.; Massidda, S.; Gross,E. K. U., submitted to Phys Rev B, 2004.8. Bardeen, J.; Cooper, L. N.; Schrieffer, J. R. Phys Rev 1957,108, 1175.9. Eliashberg, G. M.; Sov Phys JETP 1960, 11, 696; Scalapino,D. J. In Superconductivity; Marcel Dekker: New York, 1969;Vol 1, p 449; Allen, P. B.; Mitrovic, B. In Solid State Physics;Seitz, F., Ed.; Academic Press: New York, 1982; Vol 37, p 1;Rainer, D. In Progress in Low Temperature Physics; Brewer,D. F., Ed.; North-Holland: Amsterdam, 1986; Vol X, p 371.10. Nambu, Y. Phys Rev 1960, 117, 648.11. Mermin, N. D. Phys Rev 1965, 137, A1441.12. Gross, E. K. U.; Kurth, S. Int J Quant Chem Symp 1991, 25,289.13. Ullrich, C. A.; Gross, E. K. U. Aust J Phys 1995, 49, 103.14. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; (SaundersCollege Publishing: Fort Worth, TX, 1976).15. Savrasov, S. Y. Phys Rev Lett 1992, 69, 2819; Savrasov, S. Y.;Savrasov, D. Y. Phys Rev B 1996, 54, 16487.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 797