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Journal of Chemical Physics / Volume 124 / Issue 23 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 124, 234711 (2006); http://dx.doi.org/10.1063/1.2206187 (7 pages)

Influence of electronic correlations on the ground-state properties of cerium dioxide

Elena Voloshina and Beate Paulus

Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, D-01187 Dresden, Germany

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(Received 23 March 2006; accepted 25 April 2006; published online 20 June 2006)

The electron-correlation effects on the ground-state properties of CeO2 are studied by ab initio quantum-chemical methods. For this purpose the method of increments is applied. It combines Hartree-Fock calculations for periodic systems with correlation calculations requiring only information of the corresponding finite-cluster calculations. Using the coupled-cluster approach for the evaluation of the individual increments, we recover 93% of the experimental cohesive energy. The lattice constant and bulk modulus are found to be in good agreement with experimental values. For comparison also the results obtained with density functional methods are presented.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS OF CALCULATIONS
  3. RESULTS AND DISCUSSION
    1. Cohesive energy
    2. Mechanical properties
  4. CONCLUSION

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KEYWORDS and PACS

Keywords

cerium compounds, electron correlations, ground states, ab initio calculations, HF calculations, coupled cluster calculations, binding energy, lattice constants, elastic moduli, density functional theory

PACS

  • 71.45.Gm

    Exchange, correlation, dielectric and magnetic response functions, plasmons

  • 71.15.Ap

    Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

  • 61.50.Lt

    Crystal binding; cohesive energy

  • 71.15.Nc

    Total energy and cohesive energy calculations

  • 61.66.Fn

    Inorganic compounds

  • 62.20.D-

    Elasticity

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2206187

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Z. Yang, T. K. Woo, M. Baudin, and K. Hermansson, J. Chem. Phys. 120, 7741 (2004)JCPSA6000120000016007741000001.

    A. Fujimori, Phys. Rev. B 27, 3992 (1983).

    N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson, and I. Lundqvist, Phys. Rev. B 64, 115108 (2001).

    H. Stoll, Phys. Rev. B 46, 6700 (1992).

    H. Stoll, J. Chem. Phys. 97, 8449 (1992)JCPSA6000097000011008449000001.

    B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 54, 2556 (1996).

    S. Kalvoda, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 55, 4027 (1997).

    K. Doll and H. Stoll, Phys. Rev. B 56, 10121 (1997).

    K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 52, 4842 (1995).

    K. Doll, M. Dolg, and H. Stoll, Phys. Rev. B 54, 13529 (1996).

    K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 55, 10282 (1997).

    S. Kalvoda, M. Dolg, H. J. Flad, P. Fulde, and H. Stoll, Phys. Rev. B 57, 2127 (1998).

    E. Wuilloud, B. Delley, W.-D. Schneider, and Y. Baer, Phys. Rev. Lett. 53, 202 (1984).

    M. Dolg, P. Fulde, W. Küchle, C.-S. Neumann, and H. Stoll, J. Chem. Phys. 94, 3011 (1991)JCPSA6000094000004003011000001.

    M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 90, 1730 (1989)JCPSA6000090000003001730000001.

    T. H. Dunning, Jr., J. Chem. Phys. 98, 1007 (1998)JCPSA6000098000002001007000001;, R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992)JCPSA6000096000009006796000001.

    R. B. Ross, S. Gayen, and W. C. Ermler, J. Chem. Phys. 100, 8145 (1994)JCPSA6000100000011008145000001.

    J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1995)JCPSA6000098000011008718000001.

    J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989)JCPSA6000090000009004916000001.

    T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997)JCPSA6000106000023009639000001.

    J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).

    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).


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