Regensburg 2019 – wissenschaftliches Programm
HL 9.7: Vortrag
Montag, 1. April 2019, 16:30–16:45, H34
Phase transitions in Zn2GeO4: Insights from first-principles calculations — •Daniel Fritsch1, Joachim Breternitz1, and Susan Schorr1,2 — 1Department Structure and Dynamics of Energy Materials, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin, Germany — 2Department of Geosciences, Freie Universität Berlin, Malteserstr. 74-100, 12249 Berlin, Germany
At ambient conditions, Zn2GeO4 crystallises in the thermodynamically stable willemite-type structure. However, under high-pressure, it is known to undergo a phase transition into a spinel-type phase. Given the plethora of possible applications for Zn2GeO4, ranging from cathode material in Li-ion batteries to photocatalyst system, requires a deeper understanding of the material properties in consideration of possible phase transitions.
Here, we will show results on the structural and electronic properties of Zn2GeO4 based on density functional theory calculations. Structural properties have been calculated using the PBEsol and the hybrid HSE06 functionals, and will be compared to results from a combined X-ray and neutron powder diffraction study. The electronic properties, e.g. band structure and effective masses, will be discussed as well.
This work made use of computational resources provided by the North-German Supercomputing Alliance (HLRN), and the Soroban and Dirac HPC facilities of the Freie Universität Berlin and the Helmholtz-Zentrum Berlin, respectively.