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WW4.03 - Materials Map on Band Gap versus Dielectric Constant; Data Mining for Ideal High-K Dielectrics 
Date/Time:
April 23, 2014   8:45am - 9:00am
 
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oxide 
 
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Recent advances in computing power and ab initio techniques present good opportunities 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. By minimizing human interventions, even though every procedural step should be carefully verified and tested in advance, massive data of material properties could be obtained within a reasonable computational resource. The obtained materials map may enable us to identify a material with unexpected property that can provide a breakthrough in various applications. As an attempt to make such a materials map, we developed an automation code for computing band gap and static dielectric constant of various oxides by employing VASP code as the core engine for the ab initio calculations. The automation code generates input files from the structure data that are automatically extracted from ICSD. Human interventions are minimized in our codes and every automation step and reliability of the computed property was carefully examined in the first stage. We employ HSE06 and LDA functional for calculating band gap and dielectric constant respectively, as they are known to produce good results for each property. Various optimization procedures precede the core computations, for instance, filtering redundant or non-experimental data from ICSD and optimizing computational parameters to reduce the cost without compromising the accuracy. As results, we manage to calculate properties of more than 1000 oxides and identified some oxides with unexpected properties of large band gap and high dielectric constants. By analyzing the correlation between different physical properties, we identify the fundamental condition that enables such unique combination of material properties.
 


 
 
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