Abstract

We propose a surprisingly efficient procedure to map a sophisticated treatment of electronic correlations to a few-parameter model Hamiltonian. By pushing first-principles coupled-cluster methods to the limit we get a lucid picture of the electronic excitations responsible for the magnetic interactions in a paradigm ${\mathrm{Ni}}_{4}$ cluster. Using an extended Hubbard model, we demonstrate that the magnetism in this system cannot be explained solely on the basis of spin models but additionally requires consideration of the indirect mechanism involving hopping and on-site repulsion. We present a protocol to extract the corresponding parameters from experiment or calculations.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.