Dresden 2014 – wissenschaftliches Programm

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SYOM: Symposium One-dimensional Metals: Reality or Fiction

SYOM 2: Posters: One-Dimensional Metals: Reality or Fiction (jointly organized by DS, HL, O, TT)

SYOM 2.3: Poster

Donnerstag, 3. April 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.