Hi everybody, My background is in materials chemistry and my work involves fabrication of visible light driven photocatalytic materials which posses photonic crystal structures. I am now looking at computing the band structures of a variety of my materials. These include PMMA colloidal crystal templates and inverse opal photonic crystals fabricated from various semiconducting materials such as titania, silica and doped variations of titania/composites materials. My knowledge of solid state physics is not advanced and I may need some help in terms of writing ctl files in terms of lattice parameters etc.
One major question is. If my materials all posses an FCC array of PMMA spheres in an air matrix (for the templates) with varying sphere sizes (200-400nm) of the monodisperse PMMA colloids from sample to sample, and the inverse opals contain an array of air spheres in the dielectric matrix (with macropore diameters, left behind by the colliods of the templates, 150nm-350nm). Then what will I need to enter for the k-points...will it be the same as for the diamond structure in the tutorial as they all posses an FCC Brillouin zone? Will the parameters that I need to change? Will it be only the geometry and the geometry-lattice? The dielectric constant of the material in question and the radius of the spheres in the material? Because I understand that all distances are of dimensionless units in the case of the BZ, therefore, will the lattice basis vectors be the same for the diamond structure FCC BZ as for the macroscopic FCC BZ that these materials posses. What should the 'num-bands' be set to? My main concern is with the vector parameters as this concept I understand to some degress but not enough to be certain to input these parameters into my computation. I hope I am not asking too much and that I have made myself clear enough. Kind regards, Vedran
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