One-dimensional scattering in K-hollandite: theory and experiment

This work comprises calculations using the Frenkel-Kontorova and double-chain models, which led to new results explaining the experimental diffraction pattern of K-hollandite. The use of a deformable host chain and a Lennard-Jones-like interchain interaction gives the best results. From these calculations, it can also be concluded that the guest as well as the host are deformed and that the system is pinned. The inclusion of Debye-Waller factors as fitting parameters is also discussed, with the conclusion they should not be used in the case of the double-chain model.