Introduction to the density functional formalism and some illustrative applications to magnetism

Abstract

Abstract. Some selected applications of spin-polarized density functional theory are presented to illustrate the robustness of the applied approaches to help interpretation and to ellucidate some observed, intriguing magnetic behavior, as highlighted by recent neutron scattering experiments. Both structure and dynamics are concerned through four examples covering the elastic and inelastic neutron scattering processes and dealing with the case studies of some complex transition metal containing inorganic materials. In the first two examples, molecular cluster calculations of the magnetic exchange coupling constant and the evaluation of the spin density distribution are shown. Further, periodic simulations of the magnetic bands and the spinorbit coupling are introduced. Finally, the role of the magnetic interactions in the inelastic case is illustrated through investigating the corresponding effect on phonon dynamics relevant to superconductivity.

Investigation of the grafting of fluorophores onto double-walled carbon nanotubes: The influence of the geometry of the molecules

“…This property makes them a perfect probe for our samples, allowing us to strongly enhance the measurements of the organic molecules while reducing the measurements of the CNTs contributions. In addition to neutron techniques we used computational techniques such as density functional theory (DFT) calculations (lattice dynamics) [18] to provide hypothesis to strengthen data analysis, to be able to derive quantitative information from our experimental results, and finally to calculate the adsorption energies involved in the case of the non-covalent grafting of the fluorophores. Based on XPS, neutron scattering techniques and computational analysis, we bring here some evidences that FITC and streptocyanine 5Me(NEt 2 ) 2 behave very similarly in the case of the targeted covalent grafting on DWNTs, i.e.…”