Abstract
We perform a first-principles calculation within the local density approximation $(\mathrm{LDA})+\mathrm{U}$ approximation for the delafossite $\mathrm{Y}\mathrm{Cu}{\mathrm{O}}_{2.5}$, which up to now was considered as a sawtooth lattice. The magnetic interactions are mapped onto a Heisenberg model whose exchange interactions are fitted to first principles total energy calculations for different spin configurations. Four interactions appear to have a significant value. While interplane interactions can be safely neglected, interchain interactions are much smaller than intrachain ones, confirming the low-dimensional character of this system. Besides the nearest-neighbor intrachain antiferromagnetic interactions, we find two unexpected ferromagnetic interactions that can play an important role. The results are discussed in relation with recent experimental data.
Sign-in/Register to access full text options 
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 callDisclaimer: 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.
