钒酸钾镁矾K $_2$ V PDMATHAAB O $_{16}$电子结构的从头算研究
Ab initio electronic structure calculation of hollandite vanadate K$_2$V$_8$O$_{16}$
摘要：
采用密度泛函理论中的广义梯度近似方法，对钒酸钾镁矾KPDMATHABMN V $_8$ O $_{16}$的基本电子态进行了\textit{ab initio}电子结构计算.我们发现费米能级附近的态主要由三个$t_{2g}$ -轨道组成，并且与氧的$2p$轨道的杂化很小。$d_{yz}$和$d_{zx}$轨道是完全简并的，并且从$d_{xy}$轨道提升。计算的能带色散和费米面表明，该系统不是纯一维的，但VO双链之间的耦合是重要的。与现有的实验数据的比较表明，在这个系统中的电子相关的重要性。
英文摘要：
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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