BaSn3: A superconductor at the border of zintl phases and intermetallic compounds. Real-space analysis of band structures

Angewandte Chemie (International Edition in English)

Volumn 36, Issue 23, 1997, Pages 2683-2686

  Fässler, Thomas F ^a   Kronseder, Christian ^a  

^a LABORATORY OF INORGANIC CHEMISTRY   (Switzerland)

Author keywords

Electron localization function; Intermetallic phases; Superconductors; Zintl phases

Indexed keywords

EID: 0031573955     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199726831     Document Type: Article

References (57)

1. E. E. Havinga, Phys. Lett. A 1968, 28, 350; E. E. Havinga, H. Damsma, M. H. van Maaren, Phys. Chem. Solids 1970, 31, 2653.
2. E. E. Havinga, Phys. Lett. A 1968, 28, 350; E. E. Havinga, H. Damsma, M. H. van Maaren, Phys. Chem. Solids 1970, 31, 2653.
3. H. Mattausch, A. Simon, C. Felser, R. Dronskowski, Angew. Chem. 1996, 108, 1805; Angew. Chem. Int. Ed. Engl. 1996, 35, 1685.
4. H. Mattausch, A. Simon, C. Felser, R. Dronskowski, Angew. Chem. 1996, 108, 1805; Angew. Chem. Int. Ed. Engl. 1996, 35, 1685.
5. A. Simon, Chem. Unserer Zeit 1988, 22, 1; Angew. Chem. 1987, 99, 602; Angew. Chem. Int. Ed. Engl. 1987, 26, 579; ibid. 1997, 109, 1872 and 1997, 36, 1788.
6. A. Simon, Chem. Unserer Zeit 1988, 22, 1; Angew. Chem. 1987, 99, 602; Angew. Chem. Int. Ed. Engl. 1987, 26, 579; ibid. 1997, 109, 1872 and 1997, 36, 1788.
7. A. Simon, Chem. Unserer Zeit 1988, 22, 1; Angew. Chem. 1987, 99, 602; Angew. Chem. Int. Ed. Engl. 1987, 26, 579; ibid. 1997, 109, 1872 and 1997, 36, 1788.
8. A. Simon, Chem. Unserer Zeit 1988, 22, 1; Angew. Chem. 1987, 99, 602; Angew. Chem. Int. Ed. Engl. 1987, 26, 579; ibid. 1997, 109, 1872 and 1997, 36, 1788.
9. A. Simon, Chem. Unserer Zeit 1988, 22, 1; Angew. Chem. 1987, 99, 602; Angew. Chem. Int. Ed. Engl. 1987, 26, 579; ibid. 1997, 109, 1872 and 1997, 36, 1788.
10. a) A. Simon, H. Mattausch, R. Eger, R. K. Kremer, Angew. Chem. 1991, 103, 1210; Angew. Chem. Int. Ed. Engl. 1991, 30, 1188;
11. a) A. Simon, H. Mattausch, R. Eger, R. K. Kremer, Angew. Chem. 1991, 103, 1210; Angew. Chem. Int. Ed. Engl. 1991, 30, 1188;
12. b) M. Bäcker, A. Simon, R. K. Kremer, H.-J. Mattausch, R. Dronskowski, J. Rouxel, ibid. 1996, 108, 837 and 1996, 35, 752;
13. b) M. Bäcker, A. Simon, R. K. Kremer, H.-J. Mattausch, R. Dronskowski, J. Rouxel, ibid. 1996, 108, 837 and 1996, 35, 752;
14. c) A. Simon, A. Yoshiasa, M. Bäcker, R. W. Henn, C. Felser, R. K. Kremer, H. Mattausch, Z. Anorg. Allg. Chem. 1996, 622, 123.
15. D. M. Newns, H. R. Krishnamurthy, P. C. Pattnaik, C. C. Tsuei, C. C. Chi, C. L. Kane, Physica B 1993, 186, 801; O. K. Andersen, O. Jepsen, A. I. Liechtenstein, I. I. Mazin, Phys. Rev. B 1994, 49, 4145.
16. D. M. Newns, H. R. Krishnamurthy, P. C. Pattnaik, C. C. Tsuei, C. C. Chi, C. L. Kane, Physica B 1993, 186, 801; O. K. Andersen, O. Jepsen, A. I. Liechtenstein, I. I. Mazin, Phys. Rev. B 1994, 49, 4145.
17. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
18. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
19. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
20. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
21. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
22. A. D. Becke, E. Edgecombe, J. Chem. Phys. 1990, 92, 5397; A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 103, 421; Angew. Chem. Int. Ed. Engl. 1991, 30, 185; T. F. Fässler, A. Savin, Chem. Unserer Zeit 1997, 31, 110; A. Savin, R. Nesper, S. Wengert, T. F. Fässler, Angew. Chem. 1997, 109, 1892; Angew. Chem. Int. Ed. Engl. 1997, 36, 1808.
23. F leads to a density of states around the Fermi level that may be used to simulate tunneling electron microscope images [8-10].
24. T. F. Fässler, Habilitation thesis, ETH Zürich, 1997.
25. T. F. Fässler, U Häussermann, R. Nesper, Chem. Eur. J. 1995, 1, 625.
26. M.-H. Whangbo, S. N. Magonov, Adv. Mater. 1994, 6, 355.
27. See, for example, the fat band analyses in ref. [12] or the use of localized band Orbitals with the aid of Wannier functions [13].
28. Program TB-LMTO-ASA: M. van Schilfgarde, T. A. Paxton, O. Jepsen, O. K. Andersen, G. Krier, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1994; U. Barth, L. Hedin, J. Phys. Chem. 1972, 5, 1629; O. Jepsen, O. K. Andersen, Z. Phys. B 1995, 97, 35.
29. Program TB-LMTO-ASA: M. van Schilfgarde, T. A. Paxton, O. Jepsen, O. K. Andersen, G. Krier, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1994; U. Barth, L. Hedin, J. Phys. Chem. 1972, 5, 1629; O. Jepsen, O. K. Andersen, Z. Phys. B 1995, 97, 35.
30. K. A. Yee, T. Hughbanks, Inorg. Chem. 1991, 30, 2321; ibid. 1992, 31, 1620; Y. Tian, T. Hughbanks, ibid. 1993, 32, 400.
31. K. A. Yee, T. Hughbanks, Inorg. Chem. 1991, 30, 2321; ibid. 1992, 31, 1620; Y. Tian, T. Hughbanks, ibid. 1993, 32, 400.
32. K. A. Yee, T. Hughbanks, Inorg. Chem. 1991, 30, 2321; ibid. 1992, 31, 1620; Y. Tian, T. Hughbanks, ibid. 1993, 32, 400.
33. 3 in the investigation of the ternary K/Ba/Sn system.
34. K. W. Ray, R. G. Thompson, Met. Alloys 1930, 1, 314.
35. R. Kröner, Dissertation, Universität Stuttgart, 1989.
36. 4:I. F. Hewaidy, E. Busmann, W. Klemm, Z. Anorg. Allg. Chem. 1964, 328, 283; further examples: D. E. Goldberg, P. B. Hitchcock, M. F. Lappert, K. M. Thomas, A. J. Thorne, T. Fjeldberg, A. Haarland, B. E. R. Schilling, J. Chem. Soc. Dalton Trans. 1986, 2387.
37. 4:I. F. Hewaidy, E. Busmann, W. Klemm, Z. Anorg. Allg. Chem. 1964, 328, 283; further examples: D. E. Goldberg, P. B. Hitchcock, M. F. Lappert, K. M. Thomas, A. J. Thorne, T. Fjeldberg, A. Haarland, B. E. R. Schilling, J. Chem. Soc. Dalton Trans. 1986, 2387.
38. 4:I. F. Hewaidy, E. Busmann, W. Klemm, Z. Anorg. Allg. Chem. 1964, 328, 283; further examples: D. E. Goldberg, P. B. Hitchcock, M. F. Lappert, K. M. Thomas, A. J. Thorne, T. Fjeldberg, A. Haarland, B. E. R. Schilling, J. Chem. Soc. Dalton Trans. 1986, 2387.
39. 4:I. F. Hewaidy, E. Busmann, W. Klemm, Z. Anorg. Allg. Chem. 1964, 328, 283; further examples: D. E. Goldberg, P. B. Hitchcock, M. F. Lappert, K. M. Thomas, A. J. Thorne, T. Fjeldberg, A. Haarland, B. E. R. Schilling, J. Chem. Soc. Dalton Trans. 1986, 2387.
40. 4:I. F. Hewaidy, E. Busmann, W. Klemm, Z. Anorg. Allg. Chem. 1964, 328, 283; further examples: D. E. Goldberg, P. B. Hitchcock, M. F. Lappert, K. M. Thomas, A. J. Thorne, T. Fjeldberg, A. Haarland, B. E. R. Schilling, J. Chem. Soc. Dalton Trans. 1986, 2387.
41. The magnetic susceptibility was measured with a SQUID magnetometer (MPMS 5, Quantum Design). The samples were cooled in the absence of a magnetic field. After introducing a field of 10 G, the sample was warmed ("shielding") and then cooled ("Meissner"). Suprasil quartz capillaries (5 mm diameter) served as sample holders. The shoulder at 3.7 K in the plot in Figure 2 can be assigned to trace amounts of elemental tin. As no lines characteristic of tin can be seen in an X-ray powder pattern, an impurity level of less than 5% tin can be estimated.
42. [12] without the addition of interstitial spheres with s-, p-, and ("down-folded") d-partial waves for Ba and Sn.
43. The analyses were carried out with the program MEHMACC (U. Häusermann, S. Wengert, R. Nesper, T. F. Fässler, ETH Zürich, 1993); the pictures were created with the program CULTURE for the isosurfaces (P. Hofmann, R. Nesper, ETH Zurich, 1993) and GRAPA for the cross-sections (J. Flad, F.-X. Fraschio, B. Miehlich, Institut für Theoretische Chemie der Universität, Stuttgart, 1989). The programs are available under mehmacc@inorg.chem.ethz.ch. MEHMACC is based on the QCPE extended-Hückel program EHMACC [21].
44. ii, ξ): Sn 5s -16.16 eV, 2.12, 6p -8.32 eV, 1.82; Ba 6s -4.76 eV, 1.263, 6p -2.64,1.263.
45. In the extended-Hückel band structures of band section 1, no crossing of the next-highest band is observed between M and T.
46. R. Hoffmann, Solids and Surfaces. A Chemist's View of Bonding on Extended Surfaces, VCH, Weinheim, 1988.
47. The possibility of nonbonding electron pairs participating in the pairing localization of electrons in superconductors is also mentioned in ret [4a].
48. A. Currao, S. Wengert, R. Nesper, J. Curda, H. Hillebrecht, Z. Anorg. Allg. Chem. 1996, 622, 501.
49. Y. Grin, U. Wedig, H. G. von Schnering, Angew. Chem. 1995, 107, 1318; Angew. Chem. Int. Ed. Engl. 1995, 34, 1204.
50. Y. Grin, U. Wedig, H. G. von Schnering, Angew. Chem. 1995, 107, 1318; Angew. Chem. Int. Ed. Engl. 1995, 34, 1204.
51. N. E. Alckseevskii, G. S. Zhandov, N. N. Zhuravlev, Zh. Eksp. Tear. Fiz. 1955, 25, 237.
52. H. Kawaji, H. Horie, S. Yamanaka, M. Ishikawa, Phys. Rev. Lett. 1995, 8, 1427.
53. J. S. Kaspar, P. Hagenmüller, M. Pouchard, C. Cros, Science 1965, 1713; J. Gallmeier, H. Schäfer, A. Weiss, Z. Naturforsch. B 1967, 22, 1080.
54. J. S. Kaspar, P. Hagenmüller, M. Pouchard, C. Cros, Science 1965, 1713; J. Gallmeier, H. Schäfer, A. Weiss, Z. Naturforsch. B 1967, 22, 1080.
55. H. G. von Schnering, Nova Acta Leopold. 1985, 59, 168.
56. T. F. Fässler, C. Kronseder, Z. Anorg. Allg. Chem., in press; T. F. Fässler, ibid., in press.
57. T. F. Fässler, C. Kronseder, Z. Anorg. Allg. Chem., in press; T. F. Fässler, ibid., in press.