SKM 2021 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 8: Crystal Structure / Real Structure / Microstructure
KFM 8.2: Vortrag
Mittwoch, 29. September 2021, 11:00–11:15, H1
Exploring Binary Cesium-based Photocathode Materials via High-Throughput Density Functional Theory Calculations — •Holger-Dietrich Saßnick1 and Caterina Cocchi1,2 — 1Carl von Ossietzky Universität Oldenburg - Physics Department, Oldenburg, Germany — 2Humboldt-Universität zu Berlin - Physics Department and IRIS Adlershof, Berlin, Germany
Cesium-based photocathodes are commonly used as electron sources in particle accelerators; one relevant issue hindering the control over these systems and hence their photoemission performance is their polycrystalline structure which often includes non-stoichiometric compositions. To predict which compounds are more likely to form and to control their properties, we apply an efficient high-throughput workflow based on density functional theory calculations and explore the compositional phase space of cesium-based materials. First, we calculate the formation energies as well as the electronic properties of crystalline phases obtained from computational databases employing the meta-GGA functional SCAN, which is known to provide accurate results for these systems [1]. Then, we include additional crystal structures based on chemical similarity as a preliminary step towards crystal structure prediction combined with machine learning approaches. Our results indicate that a larger number of different crystal structures may be formed and thus contribute to the macroscopic material properties.
[1] Saßnick & Cocchi, Electron. Struct. 3 027001 (2021)