| 저자(한글) |
Kim, Min Chan,Lee, Sang Goo,Joh, Cheeyoung,Seo, Hee Seon |
| 저자(영문) |
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| 소속기관 |
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| 소속기관(영문) |
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| 출판인 |
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| 간행물 번호 |
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| 발행연도 |
2016-01-01 |
| 초록 |
Using the various exchange-correlation functionals, such as LDA, GGA-PBE, GGA-PBEsol and GGA-AM05 functionals, first principle studies were conducted to determine the structures of paraelectric and ferroelectric PbTiO 3 . Based on the structures determined by the various functionals, the piezoelectric properties of PbTiO 3 are predicted under the density-functional perturbation theory (DFPT). The present prediction with the various GGA functionals are closer to the experimental findings compared to the LDA values. The present DFT calculations using the GGA-PBEsol functional estimate the experimental data more reasonably than the conventional LDA and GGA fucntionals. The GGA-AM05 functional also predicts the experimental data as well as the GGA-PBEsol. The piezoelectric tensor calculated with PBEsol is relatively insensitive to pressure. |
| 원문URL |
http://click.ndsl.kr/servlet/OpenAPIDetailView?keyValue=03553784&target=NART&cn=JAKO201611366376260 |
| 첨부파일 |
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