Abnormal quasiparticle shifts in CaB6

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 12, 2002, Pages 1211031-1211034

  Kino, H ^a,d   Aryasetiawan, F ^b   Terakura, K ^b   Miyake, T ^c  

^a UNIVERSITY OF TOKYO   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^d NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BORON DERIVATIVE; CALCIUM DERIVATIVE; CALCIUM HEXABORIDE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; ELECTRON; ENERGY; MAGNETISM; OSCILLATION; STOICHIOMETRY;

EID: 0037105148     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.121103     Document Type: Article

References (30)

1. D.P. Young, D. Hall, M.E. Torelli, Z. Fisk, J.L. Sarrao, J.D. Thompson, H.-R. Ott, S.B. Oseroff, R.G. Goodrich, and R. Zysier, Nature (London) 397, 412 (1999).
2. A. Hasegawa and A. Yanase, J. Phys. C 12, 5431 (1979).
3. S. Massidda, A. Continenza, T.M. de Pascale, and R. Monnier, Z. Phys. B: Condens. Matter 102, 83 (1997).
4. C.O. Rodriguez, R. Weht, and W.E. Pickett, Phys. Rev. Lett. 84, 3903 (2000).
5. M.E. Zhitomirsky, T.M. Rice, and V.I. Anisimov, Nature (London) 402, 251 (1999).
6. D. Ceperly, Nature (London) 397, 386 (1999).
7. S. Kunii, J. Phys. Soc. Jpn. 69, 3789 (2000).
8. T. Terashima, C. Terakura, Y. Umeda, N. Kimura, H. Aoki, and S. Kunii, J. Phys. Soc, J. Phys. Soc. Jpn. 69, 2423 (2000).
9. J.L. Gavilano, S. Mushkolaj, D. Rau, H.R. Ott, A. Bianchi, D.P. Young, and Z. Fisk, Phys. Rev. B 63, 140410 (2001).
10. K. Gianno, A.V. Sologubenko, and H.R. Ott, cond-mat/0104511 (unpublished).
11. R.R. Urbano, C. Rettori, G.E. Barberis, M. Torelli, A. Bianchi, Z. Fisk, P.G. Pagliuso, A. Malinowski, M.F. Hundley, J.L. Sarrao, and S.B. Oseroff, cond-mat/0106550 (unpublished).
12. T. Morikawa, T. Nishioka, and N.K. Sato, J. Phys. Soc. Jpn. 70, 341 (2001).
13. R. Monnier and B. Delley, Phys. Rev. Lett. 87, 157204 (2001).
14. T. Jarlborg, Physica B 307, 291 (2001).
15. D. Hall, D.P. Young, Z. Fisk, T.P. Murphy, E.C. Palm, A. Teklu, and R.G. Goodrich, cond-mat/0104184 (unpublished).
16. R.G. Goodrich, N. Harrison, J.J. Vuillemin, A. Teklu, D.W. Hall, Z. Fisk, D. Young, and J. Sarrao, Phys. Rev. B 58, 14 896 (1999).
17. M.C. Aronson, J.L. Sarrao, Z. Fisk, M. Whitton, and B. L Brandt, Phys. Rev. B 59, 4720 (1999).
18. J.D. Denlinger, J.A. Clack, J.W. Allen, G.-H. Gweon, D.M. Poirier, C.G. Olson, J.L. Sarrao, A.D. Bianchi, and Z. Fisk, cond-mat/0107429; Phys. Rev. Lett. (to be published).
19. L. Hedin, J. Phys. Condens. Matter 11, R489 (1999).
20. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998).
21. We adopt the theoretical lattice parameters and atomic positions in Ref. 3.
22. 5, symmetry should be doubly degenerated. But their energies are slightly different from each other due to the numerical errors.
23. The present linear muffin-tin-orbital atomic sphere approximation ASA has some arbitrariness in the choice of atomic sphere radii. Small band gap or small band overlap (Ref. 2-4) depends on a such choice. The important aspect here is how the GWA modifies the LDA band structure.
24. z directions, respectively.
25. VT-2 and VT-3 have higher quasiparticle energies than VT-1. VT, VT-2, and VT-3 shift in a similar fashion and have relatively higher quasiparticle energies than the other valence levels.
26. Z. Fang and H. Kino (unpublished).
27. H.J. Tromp, P. van Gelderen, P.J. Kelly, G. Brocks, and P.A. Bobbert, Phys. Rev. Lett. 87, 016401 (2001).
28. M. van Schilfgaarde and T. Kotani (private communications).
29. This error is not a simple numerical one, but one inherent in the scheme. Part of the error stems from conduction contribution above the Fermi level beyond a few Rydberg. In addition, there is an error arising from the ASA.
30. M. Rohlfing and S.G. Louie, Phys. Rev. B 57, R9392 (1998).