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--- exercises:2017_uzh_cmest:band [2017/10/17 10:53] – jglan
+++ exercises:2017_uzh_cmest:band [2017/10/17 10:54] – jglan
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 Your tasks:
-  * Lookup the special points for the $\Gamma$, $X$,$M$,$\Gamma$,$R$,$M$ points in the [[http://pubs.acs.org/doi/abs/10.1021/cm3032225|mentioned paper]] (make sure you choose the right lattice). Calculate and plot the band structure for graphene from $\Gamma$ over $M$, $K$ back to $\Gamma$ (you are free to decide whether to use multiple K-Point sets are multiple special points in a single set). Mark the special points. Choose an appropriate number of interpolation points to get a smooth plot.
+  * Lookup the special points for the $\Gamma$, $X$,$M$,$R$ points in the [[http://pubs.acs.org/doi/abs/10.1021/cm3032225|mentioned paper]] (make sure you choose the right lattice). Calculate and plot the band structure for WO3 lattice along $\Gamma$, $X$,$M$,$\Gamma$,$R$,$M$ (you are free to decide whether to use multiple K-Point sets are multiple special points in a single set). Mark the special points. Choose an appropriate number of interpolation points to get a smooth plot.
   * Compare your plot with plots from literature. What is different?
   * Why do you get 8 orbital energies? Try to change the input to get more unoccupied orbitals.