Berlin 2015 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 36: Poster Session I

DS 36.77: Poster

Donnerstag, 19. März 2015, 09:30–12:00, Poster A

Density functional theory investigation of rare earth silicide nanowires — •Kris Holtgrewe, Simone Sanna, and Wolf Gero Schmidt — Lehrstuhl für Theoretische Physik, Universität Paderborn

Quasi one-dimensional electron systems are of both fundamental interest because of their unusual physical properties as well as potentially interesting for devices on the nanometer scale. In this respect, rare earth silicide nanowires have been studied experimentally [1]. Unfortunately, the exact knowledge of their atomic structure, which is crucial for understanding their physical properties, is still incomplete. As a first step towards the understanding of the nanowires structural and electronic properties, we have investigated different wire models from first-principles within the density functional theory. Thereby erbium is chosen as prototypical trivalent rare earth ion and its 4f-electrons are treated as frozen state in the atomic core. After comparing the formation energy of the different models, electronic band structures and density of states are calculated for the stable wires. Structural and electronic properties are discussed and compared with available STM and ARPES measurements [1].

[1] M. Wanke et al., Phys. Rev. B 83, 205417 (2011)