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- W2591036297 abstract "I critically examine Goodenough's explanation for the experimentally observed phase transition in ${mathrm{LiVO}}_{2}$ using microscopic calculations based on density functional and dynamical mean field theories. The high-temperature rhombohedral phase exhibits both magnetic and dynamical instabilities. Allowing a magnetic solution for the rhombohedral structure does not open an insulating gap, and an explicit treatment of the on-site Coulomb $U$ interaction is needed to stabilize an insulating rhombohedral phase. The non-spin-polarized phonon dispersions of the rhombohedral phase show two unstable phonon modes at the wave vector $(frac{1}{3},ensuremath{-}frac{1}{3},0)$ that corresponds to the experimentally observed trimer forming instability. A full relaxation of the supercell corresponding to this instability yields a nonmagnetic state containing ${mathrm{V}}_{3}$ trimers. These results are consistent with Goodenough's suggestion that the high-temperature phase is in the localized-electron regime and the transition to the low-temperature phase in the itinerant-electron regime is driven by V-V covalency." @default.
- W2591036297 created "2017-03-03" @default.
- W2591036297 creator A5078288803 @default.
- W2591036297 date "2017-06-29" @default.
- W2591036297 modified "2023-10-13" @default.
- W2591036297 title "Mott-to-Goodenough insulator-insulator transition inLiVO2" @default.
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- W2591036297 doi "https://doi.org/10.1103/physrevb.95.214119" @default.
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