185 citations · 868 across the 20 of their papers we have counts for
20 papers
Ab initio energy landscape of LiF clusters
K. Doll, J. C. Schoen, M. Jansen
A global search for possible LiF cluster structures is performed, up to (LiF)8. The method is based on simulated annealing, where all the energies are evaluated on the ab initio le…
Electron-phonon interaction and spectral weight transfer in FeCoSi
D. Menzel, P. Popovich, N. N. Kovaleva +3
A comprehensive ellipsometric study was performed on FeCoSi single crystals in the spectral range from 0.01 eV to 6.2 eV. Direct and indirect band gaps of 73 meV and…
Electronic structure of GdN, and the influence of exact exchange
K. Doll
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implem…
Calculation of the work function with a local basis set
K. Doll
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires…
Ab initio correlation approach to a ferric wheel-like molecular cluster
H. Nieber, K. Doll, G. Zwicknagl
We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magne…
Electronic and magnetic properties of a hexanuclear ferric wheel
H. Nieber, K. Doll, G. Zwicknagl
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functio…