Faculté des sciences

Charge-spin-orbital fluctuations in mixed valence spinels: Comparative study of ${\mathrm{AlV}}_{2}{\mathrm{O}}_{4}$ and ${\mathrm{LiV}}_{2}{\mathrm{O}}_{4}$

Uehara, Amane ; Shinaoka, Hiroshi ; Motome, Yukitoshi

In: Physical Review B, 2015, vol. 92, no. 19, p. 195150

Mixed valence spinels provide a fertile playground for the interplay between charge, spin, and orbital degrees of freedom in strongly correlated electrons on a geometrically frustrated lattice. Among them, AlV2O4 and LiV2O4 exhibit contrasting and puzzling behavior: self-organization of seven-site clusters and heavy fermion behavior. We theoretically perform a comparative study of... More

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    Summary
    Mixed valence spinels provide a fertile playground for the interplay between charge, spin, and orbital degrees of freedom in strongly correlated electrons on a geometrically frustrated lattice. Among them, AlV2O4 and LiV2O4 exhibit contrasting and puzzling behavior: self-organization of seven-site clusters and heavy fermion behavior. We theoretically perform a comparative study of charge-spin-orbital fluctuations in these two compounds, on the basis of the multiband Hubbard models constructed by using the maximally localized Wannier functions obtained from the ab initio band calculations. Performing the eigenmode analysis of the generalized susceptibility, we find that, in AlV2O4, the relevant fluctuation appears in the charge sector in σ-bonding type orbitals. In contrast, in LiV2O4, optical-type spin fluctuations in the a1g orbital are enhanced at an incommensurate wave number at low temperature. Implications from the comparative study are discussed for the contrasting behavior, including the metal-insulator transition under pressure in LiV2O4.