Ab initio derivation of the low-energy model for alkali-cluster-loaded sodalites

Kazuma Nakamura, Takashi Koretsune, and Ryotaro Arita
Phys. Rev. B 80, 174420 – Published 23 November 2009
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Abstract

An effective low-energy model describing magnetic properties of alkali-cluster-loaded sodalites is derived by ab initio downfolding. We start with constructing an extended Hubbard model for maximally localized Wannier functions. Ab initio screened Coulomb and exchange interactions are calculated by constrained random-phase approximation. We find that the system resides in the strong-coupling regime and thus the Heisenberg model is derived as a low-energy model of the extended Hubbard model. We obtain antiferromagnetic couplings O(10K), being consistent with the experimental temperature dependence of the spin susceptibility. Importance of considering the screening effect in the derivation of the extended Hubbard model is discussed.

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  • Received 24 July 2009

DOI:https://doi.org/10.1103/PhysRevB.80.174420

©2009 American Physical Society

Authors & Affiliations

Kazuma Nakamura1,2,*, Takashi Koretsune3, and Ryotaro Arita1,2

  • 1Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
  • 2CREST, JST, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
  • 3Department of Physics, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551, Japan

  • *kazuma@solis.t.u-tokyo.ac.jp

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Issue

Vol. 80, Iss. 17 — 1 November 2009

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