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LINUX Cluster Project

Strukturaufklärung u. elektron. Eigenschaften von Festkörp.


Institution

  • Name: Anorganische Chemie
  • Address: Butenandtstr. 5-13 (Haus D), 81377 München
  • Project Proposal Date: 2016-10-04 16:10:05

Abstract:

We are using the WIEN2k-package for the calculation of electronic properties of polar metals. Those polar metals include (but are not limited to) mercury rich amalgams, suboxometallates of cesium and rubidium and gallium rich gallides. The main focus lies on calculations of the electronic DOS (density of states) and band structures combined with detailed analysis of partial-DOS and electron transfers. Utilizing this, we can connect the electronic structures of polar metals with the "metallicity" of the substances (monitored by NMR Knight shift). This leads to a toolbox useful for ab initio calculations of polar metals to determine their degree of metallicity. Erweiterung 04.10.2016; Quantum chemical structure relaxations, calculations of the electronic density of states and band structures, as well as performing extensive calculations on phonons of solid state materials based on Nitrogen, Phosphor and Rare-Earth metals will be carried out with the Vienna Ab Initio Simulation Package (VASP). Since the materials of interest are synthesized under high-pressure, theoretical calculations will aid the understanding of the phase relationship of such materials. Calculation of stability regimes, physical properties and the electronic structure will give a more detailed insight on a novel class of materials than experiments can offer. Since such structures can easily exhibit larger unit cells, a high demand on computing power will be required.