| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Outline of Final Research Achievements |
This study focused on the generalized crystal structure classification so called Atomic Environment Type (AET) which extracts the common feature of the crystal structures group from the group theory based conventional crystal structure types. An integrated approach combing the First-principles electronic structures, phonon of the lattice vibration and the cluster expansion(CEM) has been applied to the inorganic binary compound groups in order to investigate the regularities between the AET and the compositional elements, the correlation between the AET and the conventional crystal structure type. The systematic calculation revealed the physical meaning of the AET classification. Using the calculation results, a kind of theoretic AET prediction map was constructed.
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