First-principles theory of intermediate-valence f-electron systems

Physical Review Letters

Volumn 93, Issue 9, 2004, Pages

  Colarieti Tosti, M ^a,b   Katsnelson, M I ^a,c   Mattesini, M ^a   Simak, S I ^a   Ahuja, R ^a   Johansson, B ^a   Dallera, C ^d   Eriksson, O ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b EUROPEAN COMMISSION   (Belgium)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^d POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ALGORITHMS; BAND STRUCTURE; BANDWIDTH; EIGENVALUES AND EIGENFUNCTIONS; FERMI LEVEL; FLUORESCENCE; HAMILTONIANS; PARAMETER ESTIMATION; PHOTOELECTRON SPECTROSCOPY; PRESSURE EFFECTS; SEMICONDUCTOR MATERIALS; SPECTRUM ANALYSIS; X RAY ANALYSIS;

BAND ENERGY; ELECTRON SYSTEMS; ENERGY GAPS; TEMPERATURE DEPENDENCE;

ELECTRONIC STRUCTURE;

EID: 19544375401     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.096403     Document Type: Article

References (34)

1. Valence Instabilities and Related Narrow-Band Phenomena, edited by R. D. Parks (Plenum Press, New York, 1977).
2. Proceedings of the International Conference on Valence Fluctuations, edited by E. Müller-Hartmann, B. Roden, and D.Wohlleben [J. Magn. Magn. Mater. 47-48, p. 1-620 (1985)].
3. Proceedings of the International Conference on Valence Fluctuations, edited by E. Müller-Hartmann, B. Roden, and D.Wohlleben [J. Magn. Magn. Mater. 47-48, p. 1-620 (1985)].
4. J. M. Lawrence et al., Rep. Prog. Phys. 44, 1 (1981).
5. P. S. Riseborough, Adv. Phys. 49, 257 (2000).
6. B. Johansson, Philos. Mag. 30, 469 (1974).
7. B. Johansson et al., Phys. Rev. Lett. 74, 2335 (1995).
8. K.W. H. Stevens, J. Phys. C 9, 1417 (1976).
9. V.Yu. Irkhin and M.I. Katsnelson, J. Phys. C 17, L699 (1984); Solid State Commun. 58, 881 (1986); Sov. Phys. JETP 63, 631 (1986).
10. V.Yu. Irkhin and M.I. Katsnelson, J. Phys. C 17, L699 (1984); Solid State Commun. 58, 881 (1986); Sov. Phys. JETP 63, 631 (1986).
11. V.Yu. Irkhin and M.I. Katsnelson, J. Phys. C 17, L699 (1984); Solid State Commun. 58, 881 (1986); Sov. Phys. JETP 63, 631 (1986).
12. R. Ramirez et al., Phys. Rev. B 2, 3383 (1970); C.E.T. Goncalves da Silva and L. M. Falicov, J. Phys. C 5, 906 (1972).
13. R. Ramirez et al., Phys. Rev. B 2, 3383 (1970); C.E.T. Goncalves da Silva and L. M. Falicov, J. Phys. C 5, 906 (1972).
14. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
15. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
16. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
17. A. Delin et al., Phys. Rev. Lett. 79, 4637 (1997). Note that here one needs to know from experiments the f→d atomic promotion energy.
18. G. N. Chesnut and Y. K. Vohra, Phys. Rev. Lett. 82, 1712 (1999).
19. C. Dallera, J.-P. Rueff, G. Vanko, M. Grioni, E. Annese, and L. Braicovich (to be published).
20. A. Jayaraman, in Handbook on the Physics and Chemistry of Rare Earths, edited by K. A. Gschneider and L. Eyring (North Holland, Amsterdam, 1978), Vol. 1, p. 707.
21. K. Syassen et al., Phys. Rev. B 26, 4745 (1982).
22. J. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, Germany, 1991), Vol. 11.
23. J. M. Wills et al., in Electronic Structure and Physical Properties of Solids, edited by H. Dreyssé (Springer Verlag, Berlin, 2000), p. 148.
24. J. M. Wills and B. R. Cooper, Phys. Rev. B 36, 3809 (1987).
25. H. L. Skriver, Phys. Rev. B 31, 1909 (1985)
26. A. V. Ruban et al., Phys. Rev. B 66, 024202 (2002).
27. F. Birch, Phys. Rev. 71, 809 (1947).
28. K. Hämäläinen et al., Phys. Rev. Lett. 67, 2850 (1991).
29. At 20 GPa the crystal structure of Yb is in bcc. DOS are therefore evaluated in this structure.
30. The calculated value for the chemical shift can only be seen as indicative. It was obtained without any consideration for final state effects and for purely di- and trivalent Yb.
31. K. Schönhammer and O. Gunnarsson, Phys. Rev. B 37, 3128 (1988).
32. J. Dreizler and E. Gross, Density Functional Theory, An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990), Chap. 8.
33. U. von Barth and G. Grossmann, Phys. Rev. B 25, 5150 (1982).
34. O. Karis et al., Phys. Rev. B 63, 113401 (2001).