| 학회 |
한국재료학회 |
| 학술대회 |
2007년 가을 (11/02 ~ 11/02, 성균관대학교) |
| 권호 |
13권 2호 |
| 발표분야 |
전자재료 |
| 제목 |
Oxygen divacancy in perovskite oxides |
| 초록 |
The first principles calculation is used to study oxygen divacancy in titanate materials ATiO3 (where A is Sr, Ba and Pb). In this study, the LDA+U is applied to address the strongly correlated effects of defective electrons. The values of Coulomb interaction (U) and exchange interaction (J) from U – J = 0 eV (LDA) to U – J = 4.36 eV were used. We found that the lattice parameter and band gap are expanded with increasing the U-J parameters. When two oxygen vacancies are removed from the lattice, the defective band shift down under Fermi level leading to the formation of the localized state in band gap at specific configuration on both three materials. This study also suggests that the oxygen vacancies clustering may lead to the further localization of defective electrons. |
| 저자 |
Do Duc Cuong1, Jaichan Lee2
|
| 소속 |
1SungKyunKwan Univ., 2Sungkyunkwan Univ. |
| 키워드 |
Perovskite; Oxygen vacancies; electronic structure; LDA+U
|
| E-Mail |
|
