TY - CPAPER
AU - R. Hambach
AU - Christine Giorgetti
AU - Xochitl Lopez-Lozano
AU - Lucia Reining
AB - Parameter-free calculations of electron energy-loss spectra for low-dimensional systems like single-wall carbon nanotubes can become numerically very demanding or even unfeasible for large diameters. We overcome this problem by means of a building-block approach: Combining effective-medium theory and ab-initio calculations we can describe the collective excitations in nanostructures (like carbon nanotubes) starting from the microscopic polarisability of their building blocks (bulk graphite). To this end, Maxwell s equations are solved using the full frequency- and momentum-dependent microscopic dielectric function є(q,q ,ω) of the bulk material. The latter is calculated from first principles within the random phase approximation [1]. Besides an important gain in calculation time this method allows us to analyse the loss spectra of nanostructures in terms of their normal-mode excitations. We apply the building-block approach to study angular-resolved loss spectra for graphene and single-wall carbon nanotubes and find a very good agreement with full ab-initio calculations of these systems and corresponding experiments. [1] AbInit: www.abinit.org, DP-code: www.dp-code.org
BT - DPG Spring Meeting, Dresden
DA - 03/18
N2 - Parameter-free calculations of electron energy-loss spectra for low-dimensional systems like single-wall carbon nanotubes can become numerically very demanding or even unfeasible for large diameters. We overcome this problem by means of a building-block approach: Combining effective-medium theory and ab-initio calculations we can describe the collective excitations in nanostructures (like carbon nanotubes) starting from the microscopic polarisability of their building blocks (bulk graphite). To this end, Maxwell s equations are solved using the full frequency- and momentum-dependent microscopic dielectric function є(q,q ,ω) of the bulk material. The latter is calculated from first principles within the random phase approximation [1]. Besides an important gain in calculation time this method allows us to analyse the loss spectra of nanostructures in terms of their normal-mode excitations. We apply the building-block approach to study angular-resolved loss spectra for graphene and single-wall carbon nanotubes and find a very good agreement with full ab-initio calculations of these systems and corresponding experiments. [1] AbInit: www.abinit.org, DP-code: www.dp-code.org
PY - 2011
T2 - DPG Spring Meeting, Dresden
TI - Electronic Excitations in Single-Wall Carbon Nanotubes: Building-Block Approach
ER -