Comparing photonic band structure calculation methods for diamond and pyrochlore crystals.
The photonic band diagrams of close-packed colloidal diamond and pyrochlore structures, have been studied using Korringa-Kohn-Rostoker (KKR) and plane-wave calculations. In addition, the occurrence of a band gap has been investigated for the binary Laves structures and their constituent large- and small-sphere substructures. It was recently shown that these Laves structures give the possibility to fabricate the diamond and pyrochlore structures by self-organization. The comparison of the two calculation methods opens the possibility to study the validity and the convergence of the results, which have been an issue for diamond-related structures in the past. The KKR calculations systematically give a lower value for the gap width than the plane-wave calculations. This difference can partly be ascribed to a convergence issue in the plane-wave code when a contact point of two spheres coincides with the grid.
Vermolen
E C M
EC
Soft Condensed Matter, Debye Institute for NanoMaterials Science, Utrecht University, Utrecht, the Netherlands.
Thijssen
J H J
JH
Moroz
A
A
Megens
M
M
van Blaaderen
A
A
D000465:Algorithms; D003198:Computer Simulation; D017076:Computer-Aided Design; D003460:Crystallization / Q000379:methods*; D018130:Diamond / Q000737:chemistry*; D004867:Equipment Design; D019544:Equipment Failure Analysis; D008027:Light; D008956:Models, Chemical; D009556:Niobium / Q000737:chemistry*; D017785:Photons; D012031:Refractometry / Q000295:instrumentation*; D015203:Reproducibility of Results; D012542:Scattering, Radiation; D012680:Sensitivity and Specificity
D009556:Niobium; C016709:pyrochlore; D018130:Diamond