English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the zaia usage as premium feature

ZAIA

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the access of premium content as premium feature

Premium Content

Zendy Tools

Zendy Open

Spin-manipulated doping with magnetic (Ni) and non-magnetic (Mg) dopantsconstitutes the experimental attempts to obtain a singlet ground state systemfrom the linear chain Heisenberg antiferromagnetic Cu-based $d^{9}$ spin-1/2trimer compound Ca$_{3}$Cu$_{3}$(PO$_{4}$)$_{4}$ with doublet ground state. Thepresent study is a first-principles based investigation of the effects of suchdoping on the spin-exchange mechanism and electronic structure of the parentcompound. Site-selective doping with zero-spin dopants like Mg is proved to bemore efficient than an integral spin dopant Ni in obtaining a spin-gap systemwith singlet ground state, as also observed in the experimental studies. Dopinginduced dimerized state is found to be the lowest in ground-state energy.Calculated spin exchange values along various possible paths resemble nicelywith earlier experimental results.

Doping-induced spin-manipulation in complex trimer system Ca$_{3}$Cu$_{3}$(PO$_{4}$)$_{4}$: A First Principles Study