Functional Dependence of Magnetic Anisotropy Parameters in Dy(III) Metallocene Single-Ion Magnets

Clicks: 5
ID: 319625
2026
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Emerging

Ranked #37 of 62 articles by views in bulletin of the chemical society of japan

Most read Least read

Bar heights use a square-root scale.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Abstract The dependence of the magnetic anisotropy parameter (D) on density functional theory (DFT) exchange–correlation functionals was systematically investigated for Dy(III) metallocene single-ion magnets (SIMs). Pure generalised gradient approximation (GGA) functionals, such as BLYP and PBE, reproduce the negative sign of the experimental D values. In contrast, both adiabatic (global) and range-separated (RS) hybrid functionals containing Hartree-Fock (HF) exchange tend to yield positive D values. By introducing a small fraction (5–10%) of HF exchange into the BLYP functional, the calculated D values show good agreement with the experimental data for all complexes. These results indicate that pure GGA functionals are effective in describing the “local” exchange interactions governing magnetic anisotropy, while the inclusion of a small amount of exact “non-local” exchange can partially compensate for the limitations of GGA functionals. This behaviour highlights the importance of the subtle balance between 4f-orbital localisation and metal–ligand hybridisation in predicting the magnetic properties of Dy(III) metallocene complexes.
Reference Key
openalex_W7167346329 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ren Inoue, Kaito Taka, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa
Journal bulletin of the chemical society of japan
Year 2026
DOI
10.1093/bulcsj/uoag091
URL
https://doi.org/10.1093/bulcsj/uoag091
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.