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Orbital order and electron itinerancy in CoV2O4 and Mn0.5Co0.5V2O4 from first principles.

08:00 EDT 10th March 2020 | BioPortfolio

Summary of "Orbital order and electron itinerancy in CoV2O4 and Mn0.5Co0.5V2O4 from first principles."

In view of the recent experimental predictions of a weak structural transition in CoV$_{2}$O$_{4}$ we explore the possible orbital order states in its low temperature tetragonal phases from first principles density functional theory calculations. We observe that the tetragonal phase with I4$_1/amd$ symmetry is associated with an orbital order involving complex orbitals with a reasonably large orbital moment at Vanadium sites while in the phase with I4$_1/a$ symmetry, the real orbitals with quenched orbital moment constitute the orbital order. Further, to study the competition between orbital order and electron itinerancy we considered Mn$_{0.5}$Co$_{0.5}$V$_{2}$O$_{4}$ as one of the parent compounds, CoV$_{2}$O$_{4}$, lies near itinerant limit while the other, MnV$_{2}$O$_{4}$, lies deep inside the orbitally ordered insulating regime. Orbital order and electron transport have been investigated using first principles density functional theory and Boltzmann transport theory in CoV$_{2}$O$_{4}$, MnV$_{2}$O$_{4}$ and Mn$_{0.5}$Co$_{0.5}$V$_{2}$O$_{4}$. Our results show that as we go from MnV$_{2}$O$_{4}$ to CoV$_{2}$O$_{4}$ there is enhancement in the electron's itinerancy while the nature of orbital order remains unchanged.

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This article was published in the following journal.

Name: Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
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