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

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

2008-11-26

arxiv.org/abs/0811.4338v1

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 5 figures

Scientific paper

An \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.

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