| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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| Outline of Final Research Achievements |
In this project, we started with the optimization and development of the "orbital-separation approach" program code for performing first-principles simulation of metal/insulator/metal capacitors under bias in closed-circuit and open-circuit boundary conditions. We then used the developed code to simulate a ferroelectric/paraelectric bilayer capacitor under bias. We found that "negative capacitance" emerges as a result of the dynamics of the ferroelectric polarization domains.
Furthermore, we developed a simulation framework for directly combining first-principles calculations with replica-exchange Monte Carlo sampling of configurational disorder in solids. This was used to dramatically increase the prediction accuracy of the distribution of defects at oxide interfaces.
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