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

Abstract

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.

9 pages, 5 figures, 2 tables

References in corpus (6)

• Calculations of Hubbard U from first-principles
• Screened Coulomb interaction in the maximally localized Wannier basis
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach

Cited by in corpus (12)

• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Repulsion-to-attraction transition in correlated electron systems triggered by a monocycle pulse
• Electronic correlation strength of inorganic electrides from first principles
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• Magneto-orbital effect without spin-orbit interactions --- noncentrosymmetric zeolite-templated carbon structure
• Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
• Suppression of Heating by Multi-color Driving Protocols in Floquet Engineered Strongly Correlated Systems
• Spin density functional study on magnetism of potassium loaded Zeolite A