2015 Fiscal Year Final Research Report
First-principles and molecular dynamics simulations of pyroelectric and electrocaloric effects in ferroelectric materials
| Project/Area Number |
25400314
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Condensed matter physics I
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| Research Institution | Tohoku University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Keywords | 強誘電体 / 分子動力学シミュレーション / チタン酸バリウム / 固体冷却素子 / 欠陥 / 分極 / 弾性熱量効果 / チタン酸鉛 |
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| Outline of Final Research Achievements |
Since 2005, we have been developing our original simulation code named feram specialized for ferroelectric materials. feram is fast molecular dynamics (MD) simulation code for ABO3 perovskite-type ferroelectrics and distributed as free software http://loto.sourceforge.net/feram/ . The code is based on a first-principles effective Hamiltonian and can be applicable not only bulk ferroelectrics but also ferroelectric thin-film capacitors.
With the feram code, we have carried out simulations of phase transitions, hysteresis loops, and domain structures for bulk and thin-film ferroelectrics. Recently, we also have developed simulation methods of electrocaloric and elastocaloric effects of ferroelectric materials. The electrocaloric effect is an adiabatic change in the temperature of a material upon applying an external electric field. The elastocaloric effect is that of external stress field. It is widely believed that these effects are applicable to solid-state refrigeration technologies.
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| Free Research Field |
物性理論
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