Ab initio electronic structure calculation of hollandite vanadate K$_2$V$_8$O$_{16}$

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dc.creatorSakamaki, M.
dc.creatorHoriuchi, S.
dc.creatorKonishi, T.
dc.creatorOhta, Y.
dc.date2008-11-26
dc.date.accessioned2026-07-07T12:04:48Z
dc.date.available2026-07-07T12:04:48Z
dc.descriptionAn \textit{ab initio} electronic structure calculation based on the generalized gradient approximation in the density functional theory is carried out to study the basic electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$. We find that the states near the Fermi energy consist predominantly of the three $t_{2g}$-orbital components and the hybridization with oxygen $2p$ orbitals is small. The $d_{yz}$ and $d_{zx}$ orbitals are exactly degenerate and are lifted from the $d_{xy}$ orbital. The calculated band dispersion and Fermi surface indicate that the system is not purely one-dimensional but the coupling between the VO double chains is important. Comparison with available experimental data suggests the importance of electron correlations in this system.
dc.description5 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/0811.4338
dc.identifierhttp://arxiv.org/abs/0811.4338
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/208208
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleAb initio electronic structure calculation of hollandite vanadate K$_2$V$_8$O$_{16}$
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