KJ Ceramics 31

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Detailed Program

Paper Number : CO-I04

Time Frame : 17:45~18:10

Presentation Date : Friday, 28, November

Session Name : Computational Ceramic Science and Engineering

Session Chair 1# : Seungwu Han

Session Chair 2# : Nakeshi Nishimatsu

Strategy for high-throughput ab initio screening of functional ceramic materials

Seungwu HAN

Seoul National University

Keywords: High-throughput screening, ab initio calculation, functional oxides

Making a perfect handbook for desired properties of all existing materials is always a dream work for materials scientists. Recently, remarkable advances in computing power and first-principles technique present a good opportunity for building a vast theoretical database of material properties. Fast and accurate high-throughput calculations can be achieved by aligning proper computational methods into a sophisticated automatic procedure. In this talk, I will present our recent efforts to identify functional oxides appropriate for specific application targets, utilizing the high-throughput ab initio screening. First, we try to find candidate dielectric materials that can be used in next-generation memory (DRAM or FLASH) and logic (CPU) devices, based on the digital database of energy gap, dielectric constant, and defect formation energies for a large collection of binary and ternary oxides available on ICSD. Second, we try to identify ideal dopants for ZnO when the material is used for electronic or energy devices. For these ends, we develop a series of automation codes that can carry out ab initio computation of bulk and defect properties of oxides efficiently and reliably. As a result, we calculate ~1,800 oxides for searching new high-k dielectric materials and find new candidate materials shown in Fig 1. We also developed the fully-automated code that can search all possible doping sites for a given dopant in a few days.

Figure 1. Oxide property map for high-k dielectrics

Acknowledgements :

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