| 학회 |
한국재료학회 |
| 학술대회 |
2008년 가을 (11/07 ~ 11/07, 차세대융합기술연구원) |
| 권호 |
14권 2호 |
| 발표분야 |
반도체재료 |
| 제목 |
Strain effect on polarization and dielectric properties of epitaxial ATiO3 (A=Ca, Sr, Ba, Pb): A first-principles study |
| 초록 |
The effect of in-plane epitaxial strain on the phase stability, dielectric permittivity and polarization of perovskite oxides ATiO3: BaTiO3 (BTO), CaTiO3 (CTO), PbTiO3 (PTO), SrTiO3 (STO) has been studied by using density functional theory within the local-density approximation. The strain-induced sequence of phase transitions was determined in a wide range of misfit strain. It is found that the A-site substitution results in a strikingly different response to epitaxial strain. These strained lattices experience various transition sequences and interestingly show considerable difference in strain sensitivity of polarization and dielectric constant. The difference in phase transition sequence was explained by the hybridization between A-site-p and O-2s orbitals. The sensitivity was revealed in terms of the order-disorder behavior of the Ti in the oxygen octahedron. |
| 저자 |
P. V. Ong1, Jaichan Lee2
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| 소속 |
1SungKyunKwan Univesity, 2SungKyunKwan Univ. |
| 키워드 |
first-principles; dielectric contant; phase transition
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| E-Mail |
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