Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 82, Issue 11, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJ.82.114605
Keywords
ferroelectrics; first-principles effective Hamiltonian; phase transition; FFT
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Funding
- Center for Computational Materials Science, Institute for Materials Research (CCMS-IMR), Tohoku University
- JSPS KAKENHI [25400314]
- Strategic Programs for Innovative Research (SPIRE), MEXT
- Computational Materials Science Initiative (CMSI), Japan
- U.S.National Science Foundation (NSF) [DMR-1105641]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1105641] Funding Source: National Science Foundation
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The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30900 K) and external electric fields (0-500 kV/ cm). As expected, a large adiabatic temperature change, Delta T, at the Curie temperature, TC, is observed. It is found that for single crystals of pure BaTiO3, the temperature range where a large Delta T is observed is narrow for small external electric fields ( <50 kV/ cm). Large fields (> 100 kV/ cm) may be required to broaden the effective temperature range. The effect of crystal anisotropy on the ECE Delta T is also investigated. It is found that applying an external electric field along the [001] direction has a larger ECE than those along the [110] and [111] directions.
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