Thermodynamic and spectral properties of compressed Ce calculated using a combined local-density approximation and dynamical mean-field theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 7, 2003, Pages

  McMahan, A K ^a   Held, K ^b   Scalettar, R T ^c  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CERIUM; METAL;

ARTICLE; CALCULATION; DENSITY; ENTROPY; LOW TEMPERATURE; MONTE CARLO METHOD; QUANTUM THEORY; SPECTROSCOPY; THEORY; THERMODYNAMICS;

EID: 0037441233     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.075108     Document Type: Article

References (78)

1. U. Benedict, J. Alloys Compd. 193, 88 (1993).
2. W.B. Holzapfel, J. Alloys Compd. 223, 170 (1995).
3. A.K. McMahan, C. Huscroft, R.T. Scalettar, and E.L. Pollock, J. Comput.-Aided Mater. Des. 5, 131 (1998).
4. D.G. Koskimaki and K.A. Gschneidner, Jr., in Handbook on the Physics and Chemistry of Rare Earths, edited by K.A. Gschneidner, Jr. and L.R. Eyring (North-Holland, Amsterdam, 1978), p. 337;
5. J.S. Olsen, L. Gerward, U. Benedict, and J.P. Itié, Physica B & C 133, 129 (1985).
6. L.Z. Liu, J.W. Allen, O. Gunnarsson, N.E. Christensen, and O.K. Andersen, Phys. Rev. B 45, 8934 (1992).
7. J.W. van der Eb, A.B. Kuz’menko, and D. van der Marel, Phys. Rev. Lett. 86, 3407 (2001).
8. D.R. Gustafson, J.D. McNutt, and L.O. Roellig, Phys. Rev. 183, 435 (1969).
9. G. Eliashberg and H. Capellmann, Pis’ma Zh. Eksp. Teor. Fiz 67, 111 (1998) [JETP Lett. 67, 125 (1998)].
10. B.L. Davis and L.H. Adams, J. Phys. Chem. Solids 25, 379 (1964).
11. A.V. Nikolaev and K.H. Michel, Eur. Phys. J. B 9, 619 (1999);
12. Eur. Phys. J. BA.V. NikolaevK.H. Michel17, 12 (2000);
13. A.V. NikolaevK.H. MichelPhys. Rev. B 66, 054103 (2002).
14. L. Pauling, J. Am. Chem. Soc. 69, 542 (1947);W.H. Zachariasen (unpublished).
15. B. Coqblin and A. Blandin, Adv. Phys. 17, 281 (1968);
16. R. Ramirez and L.M. Falicov, Phys. Rev. B 8, 2425 (1971).
17. B. Johansson, Philos. Mag. 30, 469 (1974).
18. N.F. Mott, Rev. Mod. Phys. 40, 677 (1968);Metal-Insulator Transitions (Taylor & Francis, London, 1990).
19. B. Johansson, I.A. Abrikosov, M. Aldén, A.V. Ruban, and H.L. Skriver, Phys. Rev. Lett. 74, 2335 (1995).
20. M.S.S. Brooks, B. Johansson, and H.L. Skriver, in Handbook on the Physics and Chemistry of the Actinides, edited by A.J. Freeman and G.H. Lander (North-Holland, Amsterdam, 1984), Vol. 1, p. 153.
21. P. Söderlind, Adv. Phys. 47, 959 (1998).
22. O. Eriksson, M.S.S. Brooks, and B. Johansson, Phys. Rev. B 41, 7311 (1990).
23. P. Söderlind, Phys. Rev. B 65, 115105 (2002).
24. A. Svane, J. Trygg, B. Johansson, and O. Eriksson, Phys. Rev. B 56, 7143 (1997).
25. A. Svane, Phys. Rev. Lett. 72, 1248 (1994);
26. A. SvanePhys. Rev. B 53, 4275 (1996).
27. Z. Szotek, W.M. Temmerman, and H. Winter, Phys. Rev. Lett. 72, 1244 (1994).
28. I.S. Sandalov, O. Hjortstam, B. Johansson, and O. Eriksson, Phys. Rev. B 51, 13 987 (1995).
29. A.B. Shick, W.E. Pickett, and A.I. Liechtenstein, J. Electron Spectrosc. Relat. Phenom. 114, 753 (2001).
30. J.W. Allen and R.M. Martin, Phys. Rev. Lett. 49, 1106 (1982).
31. M. Lavagna, C. Lacroix, and M. Cyrot, Phys. Lett. 90A, 210 (1982).
32. J.W. Allen and L.Z. Liu, Phys. Rev. B 46, 5047 (1992).
33. J.D. Thompson, Z. Fisk, J.M. Lawrence, J.L. Smith, and R.M. Martin, Phys. Rev. Lett. 50, 1081 (1983).
34. N. Sivan and Z. Zinamon, Phys. Rev. B 37, 5535 (1988).
35. J. Lægsgaard and A. Svane, Phys. Rev. B 59, 3450 (1999).
36. A. Georges and G. Kotliar, Phys. Rev. B 45, 6479 (1992).
37. F. Gebhard, The Mott Metal-Insulator Transition (Springer, Berlin, 1997).
38. The term “Mott transition” is associated on the one hand with Johansson’s perspective13, supported by modified LDA calculations of the rare-earth transitions, 18, 19, 20, 21, 22, 23, 24, and on the other hand with correlated solutions of Hubbard-type models. 32, Both points of view are based on the same Mott transition of the Hubbard model, 14, but differ in the theoretical approach. We use the modifier “correlated” to distinguish the latter from the former.
39. K. Held, C. Huscroft, R.T. Scalettar, and A.K. McMahan, Phys. Rev. Lett. 85, 373 (2000);
40. K. Held and R. Bulla, Eur. Phys. J. B 17, 7 (2000);
41. Also see P. van Dongen, K. Majumdar, C. Huscroft, and F.C. Zhang, Phys. Rev. B 64, 195123 (2001).
42. V.I. Anisimov, A.I. Poteryaev, M.A. Korotin, A.O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997).
43. A.I. Lichtenstein and M.I. Katsnelson, Phys. Rev. B 57, 6884 (1998).
44. For a tutorial see, K. Held, I.A. Nekrasov, G. Keller, V. Eyert, N. Blümer, A.K. McMahan, R.T. Scalettar, T. Pruschke, V.I. Anisimov, and D. Vollhardt, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu, NIC Series Vol. 10 (NIC Directors, Forschungszentrum Jülich, 2002), p. 175–209;
45. cond-mat/0112079.
46. D. Vollhardt, in Correlated Electron Systems, edited by V.J. Emery (World Scientific, Singapore, 1993), p. 57;
47. Th. Pruschke, M. Jarrell, and J.K. Freericks, Adv. Phys. 44, 187 (1995).
48. A. Georges, G. Kotliar, W. Krauth, and M. Rozenberg, Rev. Mod. Phys. 68, 13 (1996).
49. M.B. Zölfl, I.A. Nekrasov, Th. Pruschke, V.I. Anisimov, and J. Keller, Phys. Rev. Lett. 87, 276403 (2001).
50. For one-band DMFT (QMC) see Ref. 39, and M. Jarrell, in Numerical Methods for Lattice Quantum Many-Body Problems, edited by D. Scalapino (Addison-Wesley, Reading, MA, 1997).
51. K. Held, A.K. McMahan, and R.T. Scalettar, Phys. Rev. Lett. 87, 276404 (2001).
52. S.Y. Savrasov, G. Kotliar, and E. Abrahams, Nature (London) 410, 793 (2001);
53. S.Y. SavrasovG. KotliarE. Abrahamscond-mat/0106308 (unpublished).
54. K. Held, G. Keller, V. Eyert, D. Vollhardt, and V.I. Anisimov, Phys. Rev. Lett. 86, 5345 (2001).
55. J. Hubbard, Proc. R. Soc. London, Ser. A 285, 542 (1965).
56. O.K. Andersen, Phys. Rev. B 12, 3060 (1975).
57. H.L. Skriver, The LMTO Method (Springer, Berlin, 1984).
58. M. Jarrell and J.E. Gubernatis, Phys. Rep. 269, 133 (1996).
59. M. Ulmke, V. Janiš, and D. Vollhardt, Phys. Rev. B 51, 10 411 (1995).
60. For the present paramagnetic treatment with the (Formula presented) self-energy of the form (Formula presented) (Formula presented) both in the weak coupling (Hartree-Fock) and strong coupling (Hubbard-I) limits. See Sec. II B for the latter case.
61. Esirgen suggested using the Hartree-Fock Green function for this purpose, G. Esirgen (private communication).
62. R.M. Fye, Phys. Rev. B 33, 6271 (1986).
63. V.M. Galitskii and A.B. Migdal, Zh. Eksp. Teor. Fiz. 34, 139 (1958) [Sov. Phys. JETP 7, 96 (1958)];A.L. Fetter and J.D. Walecka, Quantum Theory of Many-Particle Systems (McGraw-Hill, New York, 1971), Sec. 7.
64. We use a perturbative expression for (Formula presented) based on the (Formula presented) eigenvalues, cf. A.K. McMahan and M. Ross, Phys. Rev. B 2, 718 (1977).
65. C. Huscroft, A.K. McMahan, and R.T. Scalettar, Phys. Rev. Lett. 82, 2342 (1999).
66. T. Paiva, G. Esirgen, R.T. Scalettar, C. Huscroft, and A.K. McMahan, cond-mat/0109497 (unpublished).
67. M.E. Manley, R.J. McQueeny, B. Fultz, T. Swan-Wood, O. Delaire, E.A. Goremychkin, J.C. Cooley, W.L. Hults, J.C. Lashley, R. Osborn, and J.L. Smith, Phys. Rev. B 67, 014103 (2003).
68. We cite (Formula presented) values for (Formula presented) at (Formula presented) while (Formula presented) is 4.92 and 6.27 eV at (Formula presented) and (Formula presented) respectively.
69. A.P. Murani, Z.A. Bowden, A.D. Taylor, R. Osborn, and W.G. Marshall, Phys. Rev. B 48, 13 981 (1993).
70. D.M. Wieliczka, C.G. Olson, and D.W. Lynch, Phys. Rev. B 29, 3028 (1984).
71. E. Wuilloud, H.R. Moser, W.D. Schneider, and Y. Baer, Phys. Rev. B 28, 7354 (1983).
72. The f-electron Coulomb interactions have been obtained by a constrained LDA calculation and the experimental resolution has been taken from Ref. 40,.
73. These values are averages of (Formula presented) from Eq. (4) and (Formula presented) from the QMC.
74. We used3, the original (atomic sphere approximation plus combined correction) LMTO method,46, 47, with symmetric orthogonalization of the one-electron Hamiltonian matrices, rather than the nearly orthogonal approach [O.K. Anderson and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984)].
75. O. Gunnarsson and K. Schönhammer, Phys. Rev. Lett. 50, 604 (1983);
76. O. GunnarssonK. SchönhammerPhys. Rev. B 28, 4315 (1983);
77. Phys. Rev. BO. GunnarssonK. Schönhammer31, 4815 (1983).
78. The intuitive idea is captured by the Heitler-London (Formula presented) (Formula presented) versus molecular orbital (Formula presented) (Formula presented) spatial wave functions for the hydrogen molecule (sites a and (Formula presented) These represent completely correlated (localized) and completely uncorrelated (itinerant) ground states, respectively. The per site d values agree with the general expressions for (Formula presented) and (Formula presented) in the text, noting that the coefficient of (Formula presented) in the latter is (Formula presented) for z “(Formula presented)” orbitals per site, and (Formula presented) for the hydrogen example.