Calculation of the biquadratic spin interactions based on the spin cluster expansion for \textit{ab initio} tight-binding models
We devise a calculation scheme using \textit{ab initio} tight-binding Hamiltonians to evaluate biquadratic magnetic interactions. This approach relies on the spin cluster expansion combined with the disordered local moment (DLM) method, originally developed within the multiple scattering Korringa-Ko...
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Zusammenfassung: | We devise a calculation scheme using \textit{ab initio} tight-binding
Hamiltonians to evaluate biquadratic magnetic interactions. This approach
relies on the spin cluster expansion combined with the disordered local moment
(DLM) method, originally developed within the multiple scattering
Korringa-Kohn-Rostoker method. Applying it to the two-orbital Hubbard model, we
show that the evaluated DLM biquadratic interactions agree well with those
obtained from the strongly correlated limit, demonstrating wide applicability
{of the method} to various magnetic systems with large local moments. We then
apply it to the \textit{ab initio} tight-binding models for bcc Fe and fcc Ni;
the resulting magnetic interactions align well with previous studies in the
literature. The present approach offers a convenient \textit{ab initio} path
for evaluating biquadratic interactions and understanding the electronic
mechanisms controlling them. |
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DOI: | 10.48550/arxiv.2405.04369 |