First-principles and molecular dynamics simulations of pyroelectric and electrocaloric effects in ferroelectric materials
| Project/Area Number |
25400314
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Condensed matter physics I
|
|---|
| Research Institution | Tohoku University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2013-04-01 – 2016-03-31
|
| Project Status |
Completed (Fiscal Year 2015)
|
| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2015: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
|
|---|
| 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 / 分子動力学シミュレーショ ン / 焦電効果 / 電気熱量効果 |
|---|
| 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.
|
Report
(4 results)
Research Products
(28 results)
