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Analysis of electronic structure and charge density of the high-temperature superconductor YBa2Cu3O7

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Abstract

Self-consistent linearized augmented plane wave (LAPW) method calculations of the band structure, density of states, Fermi surface, Coulomb potential, charge density, core-level shifts, and electron-phonon interaction are presented for Y1Ba2Cu3O7. The calculated Sommerfield parameterγ is 4.35 mJ(mole Cu)−1 K−2, roughly about a factor of 2 smaller than experimentally deduced values of the enhanced valueγ=(1 + λ)γ0, suggesting that the Fermi surface mass enhancement is of the order of unity. The crystal charge density is best represented by overlapping spherical ionic densities when the Cu and O ions are assigned charges of +1.62 and −1.69, respectively, corresponding to about 0.3 holes per oxygen atom. Core-level energies for the inequivalent atoms differ by as much as 0.45 eV for Cu and 0.7 eV for O, amounts which may be detectable by core-level spectroscopies. These results provide important information on the character and magnitude of ionic contributions to bonding in these materials. Within the rigid muffin-tin approximation, calculated McMillan-Hopfield parameters yield estimates for the electron-phonon strength λ that appear to be too small to account for the observedT c. We point out an unusual band of oxygen-derived chain states below, but within 0.1 eV of, the Fermi level.

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References

  1. J. G. Bednorz and K. A. Müller,Z. Phys. B 64, 189 (1986).

    Google Scholar 

  2. M. K. Wu, J. R. Ashburn, C. J. Torng, P. H. Hor, R. L. Meng, L. Gao, Z. J. Huang, Y. Q. Wang, and C. W. Chu,Phys. Rev. Lett. 58, 908 (1987).

    Google Scholar 

  3. B. Batlogg, A. P. Ramirez, R. J. Cava, R. M. van Dover, and E. A. Rietman,Phys. Rev. B 35, 5340 (1987).

    Google Scholar 

  4. A. W. Sleight, J. L. Gillson, and P. E. Biersted,Solid State Commun. 17, 27 (1975).

    Google Scholar 

  5. L. F. Mattheiss and D. R. Hamann,Phys. Rev. B 26, 2686 (1982);28, 4227 (1983).

    Google Scholar 

  6. R. J. Birgeneau, C. Y. Chen, E. R. Gabbe, H. P. Jenssen, M. A. Kastner, C. G. Peters, P. J. Piconi, T. Thio, T. R. Thurston, H. L. Tuller, J. D. Axe, P. Boni, and G. Shirane,Phys. Rev. Lett. 59, 1329 (1987).

    Google Scholar 

  7. G. Shirane, Y. Endoh, R. J. Birgeneau, M. A. Kastner, Y. Hidaka, M. Oda, M. Suzuki, and T. Murakami,Phys. Rev. Lett. 59, 1613 (1987).

    Google Scholar 

  8. K. A. Müller and J. G. Bednorz,Science 237, 1133 (1987).

    Google Scholar 

  9. J. Zaanen, G. A. Sawatzky, and J. W. Allen,Phys. Rev. Lett. 55, 418 (1985);J. Magn. Magn. Mater. 54–57, 607 (1986).

    Google Scholar 

  10. P. Hohenberg and W. Kohn,Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham,Phys. Rev. 140, A1133 (1965); W. E. Pickett,Comments Solid State Phys. 12, 1 (1985);13, 57 (1986).

    Google Scholar 

  11. L. F. Mattheiss,Phys. Rev. Lett. 58, 1028 (1987).

    Google Scholar 

  12. J. Yu, A. J. Freeman, and J.-H. Xu,Phys. Rev. Lett. 58, 1035 (1987).

    Google Scholar 

  13. W. E. Pickett, H. Krakauer, D. A. Papaconstantopoulos, and L. L. Boyer,Phys. Rev. B 35, 7252 (1987).

    Google Scholar 

  14. T. Fuginara and Y. Hatsugai,Jpn. J. Appl. Phys. 36, L716 (1987); T. Oguchi, K. T. Park, K. Terakura, and A. Yanasi, in Proc. XVIII Yamada Conference on Superconductivity in Highly Correlated Fermion Systems, August 1987, in press).

    Google Scholar 

  15. R. V. Kasowski, W. Y. Hsu, and F. Herman,Solid State Commun. 63, 1077 (1987).

    Google Scholar 

  16. L. F. Mattheiss and D. R. Hamann,Solid State Commun. 63, 395 (1987).

    Google Scholar 

  17. S. Massidda, J. Yu, A. J. Freeman, and D. D. Koelling,Phys. Lett. A 122, 198 (1987); J. Yu, S. Massidda, A. J. Freeman, and D. D. Koelling,Phys. Lett. A 122, 203 (1987).

    Google Scholar 

  18. H. Krakauer and W. E. Pickett, inNovel Superconductivity, S. A. Wolf and V. Z. Kresin, eds. (Plenum Press, New York, 1987), p. 501.

    Google Scholar 

  19. W. M. Temmerman, G. M. Stocks, P. J. Durham, and P. A. Sterne,J. Phys. F 17, L135 (1987).

    Google Scholar 

  20. T. C. Leung, X. W. Wang, and B. N. Harmon,Phys. Rev. B 37, 384 (1988).

    Google Scholar 

  21. P. A. Sterne, C. S. Wang, G. M. Stocks, and W. A. Temmerman, MRS Symp. Proc., Boston, December 1987, in press.

  22. P. B. Allen, W. E. Pickett, and H. Krakauer,Phys. Rev. B 36, 3926 (1987).

    Google Scholar 

  23. P. B. Allen, W. E. Pickett, and H. Krakauer,Phys. Rev. B, in press.

  24. S.-H. Wei and H. Krakauer,Phys. Rev. Lett. 55, 1200 (1985) and references therein; E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman,Phys. Rev. B 24, 864 (1981).

    Google Scholar 

  25. R. J. Cava, B. Batlogg, R. B. van Dover, D. W. Murphy, S. Sunshine, T. Siegrist, J. P. Remeika, E. A. Reitman, S. Zahurak, and G. P. Espinosa,Phys. Rev. Lett. 58, 1676 (1987).

    Google Scholar 

  26. S. B. Qadri, L. E. Toth, M. Osofsky, S. Lawrence, D. U. Gubser, and S. A. Wolf,Phys. Rev. B 35, 7235 (1987); R. M. Hazen, L. W. Finger, R. J. Angel, C. T. Prewitt, N. L. Ross, M. K. Mao, C. G. Hadidiacos, P. H. Hor, R. L. Meng, and C. W. Chu,Phys. Rev. B 35, 7238 (1987); P. M. Grant, R. B. Beyers, E. M. Engler, G. Lim, S. S. P. Parkin, M. L. Ramirez, V. Y. Lee, A. Nazzal, J. E. Vazquez, and R. J. Savoy,Phys. Rev. B 35, 7242 (1987); Y. LePage, W. R. McKinnon, J. M. Tarascon, L. H. Greene, G. W. Hull, and D. M. Huang,Phys. Rev. B 35, 7245 (1987).

    Google Scholar 

  27. M. A. Beno, L. Soderholm, D. W. Capone, II, D. G. Hinks, J. D. Jorgensen, J. D. Grace, I. K. Shuller, C. U. Segre, and K. Zhang,Appl. Phys. Lett. 51, 57 (1987).

    Google Scholar 

  28. J. J. Rhyne, D. A. Neumann, J. A. Gotaas, F. Beech, L. Toth, S. Lawrence, S. Wolf, M. Osofsky, and D. U. Gubser,Phys. Rev. B 36, 1987; F. Beech, S. Miraglia, A. Santoro, and R. S. Roth,Phys. Rev. B 35, 8778 (1987); L. E. Toth, private communication.

    Google Scholar 

  29. M. Francois, E. Walker, J.-L. Jorda, K. Yvon, and P. Fischer,Solid State Commun. 63, 1149 (1987).

    Google Scholar 

  30. J. D. Pack and H. J. Monkhorst,Phys. Rev. B 16, 1748 (1977); H. J. Monkhorst and J. D. Pack,Phys. Rev. B 13, 5188 (1976).

    Google Scholar 

  31. D. J. Singh, H. Krakauer, and C. S. Wang,Phys. Rev. B 34, 8391 (1986).

    Google Scholar 

  32. D. D. Koelling and J. H. Wood,J. Comput. Phys. 67, 253 (1986); W. E. Pickett, P. B. Alien, and H. Krakauer, to be published.

    Google Scholar 

  33. L. E. Toth, private communication.

  34. P. J. M. van Bentum, H. Van Kempen, L. E. c. van de Leemput, J. A. A. J. Perenboom, L. W. M. Schreurs, and P. A. A. Teunissen,Phys. Rev. B 36, 5279 (1987).

    Google Scholar 

  35. M. B. Salamon and J. Bardeen,Phys. Rev. Lett. 59, 2615 (1987).

    Google Scholar 

  36. B. Batlogg, R. J. Cava, and R. B. van Dover,Phys. Rev. Lett. 59, 2616 (1987).

    Google Scholar 

  37. U. Gottwick, R. Held, G. Sparn, F. Steglich, H. Rietschel, D. Ewert, B. Renker, W. Bauhofer, and S. von Molnar, submitted toEurophys. Lett.

  38. R. L. Greene, H. Maletta, T. S. Plaskett, J. G. Bednorz, and K. A. Müller,Solid State Commun. 63, 379 (1987).

    Google Scholar 

  39. W. K. Kwok, G. W. Crabtree, D. G. Hinks, D. W. Capone, J. D. Jorgensen, and K. Zhang,Phys. Rev. B 35, 5343 (1987).

    Google Scholar 

  40. B. Batlogg, A. P. Ramirez, R. J. Cava, R. B. van Dover, and E. A. Rietman,Phys. Rev. B 35, 5340 (1987).

    Google Scholar 

  41. R. Cava, B. Batlogg, C. H. Chen, E. A. Rietman, S. M. Zahurak, and D. Werder,Phys. Rev. B 36, 5719 (1987); J. D. Jorgensen, submitted to XVIIIth International Conference on Low-Temperature Physics, and references therein.

    Google Scholar 

  42. D. Vaknin, S. K. Sinha, D. E. Moncton, D. C. Johnson, J. M. Newsam, C. R. Safinya, and H. E. King, Jr.,Phys. Rev. Lett. 58, 2802 (1987).

    Google Scholar 

  43. J. H. Brewer, E. J. Ansaldo, J. Carolan, A. C. D. Chaklader, S. Dodds, W. N. Hardy, D. R. Harshman, M. Hayden, M. Ishikawa, N. Kaplan, R. Keitel, J. Kempton, R. F. Kiefl, W. J. Kossler, S. R. Kreitzman, A. Kulpa, Y. Kuno, G. M. Luke, H. Miyatake, K. Nagamine, Y. Nakazawa, N. Nishida, K. Nishiyama, D. R. Noakes, S. Ohkuma, T. M. Riseman, G. Roehmer, P. Schleger, D. Shimada, T. Takabatake, Y. J. Uemura, Y. Watanabe, D. L. Williams, and T. Yamazaki, submitted toPhys. Rev. Lett.; J. M. Tranquadaet al., preprint.

  44. J. O. Willis, Z. Fisk, J. D. Thompson, S.-W. Cheong, R. N. Aiken, J. L. Smith, and E. Zirngiebl,J. Magn. Magn. Mater. 67, L139 (1987); A. R. Moodenbaugh, M. Suenaga, T. Asano, R. N. Shelton, H. C. Ku, R. W. McCallum, and P. Klavins,Phys. Rev. Lett. 58, 1885 (1987); D. W. Murphy, S. Sunshine, R. B. van Dover, R. J. Cava, B. Batlogg, S. M. Zahurak, and L. F. Schneemeyer,Phys. Rev. Lett. 58, 1888 (1987); P. H. Hor, R. L. Meng, Y. Q. Wang, L. Gao, Z. J. Huang, J. Bechtold, K. Forster, and C. W. Chu,Phys. Rev. Lett. 58, 1891 (1987).

    Google Scholar 

  45. K. E. Gray, M. E. Hawley, and E. R. Moog, inNovel Superconductivity, S. A. Wolf and V. Z. Kresin, eds. (Plenum Press, New York, 1987), p. 611.

    Google Scholar 

  46. L. L. Boyer, M. J. Mehl, J. L. Feldman, J. R. Hardy, J. W. Flocken, and C. Y. Fong,Phys. Rev. Lett. 54, 1940 (1985);Phys. Rev. Lett. 57, 2331 (1986).

    Google Scholar 

  47. R. G. Gordon and Y. S. Kim,J. Chem. Phys. 56, 3122 (1972).

    Google Scholar 

  48. M. J. Mehl, R. J. Hemley, and L. L. Boyer,Phys. Rev. B 33, 8685 (1986).

    Google Scholar 

  49. R. E. Cohen, L. L. Boyer, and M. J. Mehl,Phys. Rev. B 35, 5749 (1987);Phys. Chem. Miner. 14, 29 (1987).

    Google Scholar 

  50. R. E. Cohen,Geophys. Res. Lett. 14, 37, 1053 (1987).

    Google Scholar 

  51. R. E. Cohen, W. E. Pickett, L. L. Boyer, and H. Krakauer,Phys. Rev. Lett. 60, 817 (1988).

    Google Scholar 

  52. E. E. Alp, G. K. Shenoy, D. G. Hinks, D. W. Capone, II, L. Soderholm, H. B. Schuttler, J. Guo, D. E. Ellis, P. A. Montano, and M. Ramanathan,Phys. Rev. B 35, 7199 (1987).

    Google Scholar 

  53. A. Bianconi, A. C. Castellano, M. De Santis, C. Politis, A. Marcelli, S. Mobilio, and A. Savoia,Z. Phys. B 67, 307 (1987).

    Google Scholar 

  54. P. Steiner, V. Kinsinger, I. Sander, B. Siegwart, S. Hufner, C. Politis, R. Hoppe, and H. P. Miller,Z. Phys. B 67, 497 (1987).

    Google Scholar 

  55. J. M. Tranquada, S. M. Heald, and A. R. Moodenbaugh,Phys. Rev. B 36, 5263 (1987).

    Google Scholar 

  56. Y. Jeon, F. Lu, H. Jhans, S. A. Shaheen, M. Croft, P. H. Ansari, K. V. Ramanujachary, E. A. Hayri, S. M. Fine, S. Li, X. H. Feng, and M. Greenblatt, preprint.

  57. J. B. Boyce, F. Bridges, T. Claeson, R. S. Howland, and T. H. Geballe,Phys. Rev. B 36, 5251 (1987).

    Google Scholar 

  58. N. Nücker, J. Fink, J. C. Fuggle, P. J. Durham, and W. M. Temmerman,Phys. Rev. B 37, 123 (1988).

    Google Scholar 

  59. T. M. Rice,Z. Phys. B 67, 141 (1987).

    Google Scholar 

  60. G. D. Gaspari and B. L. Gyorffy,Phys. Rev. Lett. 28, 801 (1972).

    Google Scholar 

  61. B. M. Klein and W. E. Pickett, inSuperconductivity in d- and f-Band Metals, W. Buckel and W. Weber, eds. (Kernforschungszentrum, Karlsruhe, 1982), p. 97.

    Google Scholar 

  62. W. Weber,Phys. Rev. Lett. 58, 1371 (1987).

    Google Scholar 

  63. W. L. McMillan,Phys. Rev. 167, 331 (1968).

    Google Scholar 

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Authors and Affiliations

  1. Department of Physics, College of William and Mary, 23815, Williamsburg, Virginia

    Henry Krakauer

  2. Naval Research Laboratory, 20375-5000, Washington, D.C.

    Warren E. Pickett & Ronald E. Cohen

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  1. Henry Krakauer
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Krakauer, H., Pickett, W.E. & Cohen, R.E. Analysis of electronic structure and charge density of the high-temperature superconductor YBa2Cu3O7 . J Supercond 1, 111–141 (1988). https://doi.org/10.1007/BF00617955

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