Abstract
Results of first-principles calculations of the band structure of NaxCoO2 (x=0.33 and 0.61) are presented. In Na0.33CoO2, charge ordering of Co3+-Co4+ ions has been obtained. Ferromagnetic and antiferromagnetic orderings have been considered. Magnitudes of trigonal splitting of the t 2g band of Co and intersite hopping integrals have been determined in the basis of Wannier functions. Magnitudes of the parameter of exchange interaction have been calculated in terms of the Heisenberg model.
Similar content being viewed by others
References
B. G. Levi, “Intriguing Properties Put Sodium Cobalt Oxide in the Spotlight,” Phys. Today 56(8), 15–17 (2003).
T. Kawata, Y. Iguchi, T. Itoh, et al., “Na-Site Substitution Effects on the Thermal Properties of NaCo2O4,” Phys. Rev. B: Condens. Matter Mater. Phys. 60(15), 10584–10587 (1999).
K. Takada, H. Sakurai, E. Takayama-Muromachi, et al., “Superconductivity in Two-Dimensional CoO2 Layers,” Nature 422(6927), 53–55 (2003).
R. Ray, A. Ghoshray, K. Ghoshray, and S. Nakamura, “59Co NMR Studies of Metallic NaCo2O4,” Phys. Rev. B: Condens. Matter. Mater. Phys. 59(14), 9454–9461 (1999).
W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects,” Phys. Rev. 140(4A), A1133–A1138 (1965).
J. D. Jorgensen, M. Avdeev, D. G. Hinks, et al., “Crystal Structure of the Sodium Cobaltate Deuterate Superconductor NaxCoO2 · 4xD 2O (x ≈ 1/3),” Phys. Rev. B: Condens. Matter Mater. Phys. 68, 214517 (2003).
O. K. Andersen, “Linear Methods in Band Theory,” Phys. Rev. B: Solid State 12(8), 3060–3083 (1975).
K.-W. Lee, J. Kunes, and W. E. Pickett, “Charge Disproportionation and Spin Ordering Tendencies in NaxCoO2,” Phys. Rev. B: Condens. Matter Mater. Phys. 70, 045104 (2004).
N. Marzari and D. Vanderbilt, “Maximally Localized Generalized Wannier Functions for Composite Energy Bands,” Phys. Rev. B: Condens. Matter 56, 12847–12865 (1997).
V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, et al., “Full Orbital Calculation Scheme for Materials with Strongly Correlated Electrons,” Phys. Rev. B: 71, 125119 (2005).
C. A. Marianetti, G. Kotliar, and G. Ceder, “Role of Hybridization in NaxCoO2 and the Effect of Hydration,” Phys. Rev. Lett. 92, 196405 (2004).
V. I. Anisimov, F. A. Aryasetiawan, and A. I. Lichtenstein, “First Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: the LDA+U Method,” J. Phys.: Condens. Matter 9(4), 767–808 (1997).
F. C. Chou, J. H. Cho, and Y. S. Lee, “Magnetic Susceptibility Study of Hydrated and Nonhydrated NaxCoO2 yH2O Single Crystals,” Phys. Rev. B: Condens. Matter Mater. Phys. 70, 144526 (2004).
I. Leonov, A. N. Yaresko, V. N. Antonov, et al., “Charge and Orbital Order in Fe3O4,” Phys. Rev. Lett. 93, 146404 (2004).
M. Z. Hasan, Y.-D. Chuang, D. Quan, et al., “Fermi Surface and Quasiparticle Dynamics of Na0.7CoO2 Investigated by Angle-Resolved Photoemission Spectroscopy,” Phys. Rev. Lett. 92, 246402 (2004).
Author information
Authors and Affiliations
Additional information
Original Russian Text © V.I. Anisimov, A.O. Shorikov, A.V. Lukoyanov, J.-L. Wang, Z. Zeng, 2006, published in Fizika Metallov i Metallovedenie, 2006, Vol. 101, No. 3, pp. 280–285.
Rights and permissions
About this article
Cite this article
Anisimov, V.I., Shorikov, A.O., Lukoyanov, A.V. et al. Studying charge ordering and parameters of exchange interaction in NaxCoO2 . Phys. Metals Metallogr. 101, 255–260 (2006). https://doi.org/10.1134/S0031918X06030082
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1134/S0031918X06030082