Regensburg 2016 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 62: Methods in Computational Materials Modelling IV: Method development

MM 62.3: Vortrag

Donnerstag, 10. März 2016, 16:15–16:30, H53

The electronic structure of transition metal phthalocyanines: the influence of electron correlation — •Iulia Emilia Brumboiu, Soumyajyoti Haldar, Johann Lüder, Olle Eriksson, Heike C. Herper, Barbara Brena, and Biplab Sanyal — Department of Physics and Astronomy, Uppsala University, SE-75120 Uppsala, Sweden

Transition metal phthalocyanines (TMPcs) have been in the focus of scientific research as possible candidates for applications in spintronics and molecular electronics. These types of applications make use of the molecular spin and usually involve the adsorption of the TMPc on various substrates. In the framework of density functional theory, the description of the molecule adsorbed on a surface is not straightforward, especially due to the presence of the metal d electrons. A compromise between accuracy and computational cost is achieved by combining DFT with a Hubbard term exclusively acting on the correlated electrons. Many studies on TMPcs adsorbed on surfaces make use of this approach, but the choice of U is mainly based on previously reported values for similar systems. We provide a detailed analysis of the influence of U on the electronic structure of five TMPcs (Mn-, Fe-, Co-, Ni- and CuPc). By comparing the calculated valence band to photoelectron spectra and by computing the Hubbard term from linear response, we show that U is different for every phthalocyanine. For each molecule, we provide a range of U values that show good agreement with the experiments. These values represent a safe starting point for DFT+U calculations of physisorbed TMPcs.