Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites

Details Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites

2009-07-27

arxiv.org/abs/0907.4593v1

Phys. Rev. B 80, 174420 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

9 pages, 5 figures, 2 tables

Scientific paper

10.1103/PhysRevB.80.174420

An effective low-energy model describing magnetic properties of alkali-cluster-loaded sodalites is derived by {\em ab initio} downfolding. We start with constructing an extended Hubbard model for maximally localized Wannier functions. {\em 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 $\sim$ $O$(10 K), 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.

Affiliated with

Also associated with

No associations

Rating

Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-245895