Computational Studies on Phonon Engineering of Transition Metal Compounds and Its Informatics
[Technical Report, Final Report]
JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY
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The phonon means the quantum nature of lattice vibrations occurring in solids, being critically dominating thermoelectric, piezoelectric, photoelectric, and catalytic properties as well as the superconductivities. The reported project has worked on the cutting-edge of ab initio phonon estimations applied to the phonon engineering. It began with 2-dim. transition metal compounds, such as chalcogenides or pnictides to obtain comprehensive knowledge about phonon dispersions and those lattice instabilities. Since the simulation platform to carry out the project has made more progress than expected, the research activity has greatly been gone beyond the original narrow objectives targeting two-dimensional materials target of application and structural instability target of analysis. The scope of application covers from 2,3-dimensional materials to polymers, and the scope of analysis covers from thermal conductivity to superconducting transition temperature. The development of informatics, which was only an item for future prospects at the time of the proposal, has made significant progress and now it is forming a part of our major research interests. As a result, the number of publications has increased significantly, from 39 to 99 during the term of the project four years.
- Solid State Physics
- Metallurgy and Metallography
- Physical Chemistry