Dresden 2014 – scientific programme
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DS: Fachverband Dünne Schichten
DS 45: Poster IV: One-Dimensional Metals: Reality or Fiction
DS 45.3: Poster
Thursday, April 3, 2014, 16:00–19:00, P1
Rare Earth Silicides from Density Functional Theory — •Kris Holtgrewe, Simone Sanna, and Wolf Gero Schmidt — Lehrstuhl für Theoretische Physik, Universität Paderborn, Paderborn, Germany
Rare earth silicide nanowires are of high interest both because of their fundamental physics properties and for applications such as nanoscale interconnects, optical waveguides and quantum devices. However, the exact knowledge of their atomic structure is still incomplete. The detailed knowledge of the bulk phase of the rare earth silicides is a prerequisite for a fundamental understanding of the ground and excited state properties of the nanowires. As a first step towards the nanowire modeling, we have investigated the hexagonal and tetragonal phases of several rare earth disilicides, including ErSi2, DySi2 and HoSi2 from first-principles. The 4f electrons of the rare earth are treated both as valence states, explicitly taking into account the on-site Coulomb interactions, or as frozen state in the atomic core. Structural and electronic properties of the investigated systems are discussed. While all the silicides are characterized by rather similar lattice parameters, these are found to strongly depend on the Si vacancy concentration.