Electronic and Structural Investigations of Fe-Phthalocyanine Crystals

Ab initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine

Gianluca Giovannetti,1,2 Geert Brocks,2 and Jeroen van den Brink1,3 1Institute Lorentz for Theoretical Physics, Leiden University, P.O. Box 9506, 2300 RA Leiden, The Netherlands 2Faculty of Science and Technology and MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands 3Institute for Molecules and Materials, Radboud Universiteit Nijmegen, P.O....

Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals

Structural, magnetic, and electronic properties of Fe/Au monatomic multilayers.

An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this artificial thin film is in the tetragonal L10 ordered structure with the ratio of the interlayer spacing to the intralayer lattice constant at 0.865. In this config...

Spectroscopy, Structural, and Optical Investigations of NiFe2O4 Ferrite

Ni ferrite crystalline material is synthesized using a sol-gel method at two different temperatures. The vibrational and stretching modes, crystalline phase, size distribution and morphology of the products are investigated via Raman back-scattering and Fourier transform infrared (FTIR) spectroscopy, XRD and FESEM, respectively. Vibrational modes of spinel ferrite are observed at Raman and FTIR...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...