An investigation on the effect of La3+ alteration on structural properties of perovskite PbTiO3: Total energy calculation
In this study, first principles calculations based on density functional theory were used to evaluate optimized sructures and the total energy of the La doped PbTiO3 tetragonal (P4mm phase group). The calculations were conducted using local density approximation (LDA) functional as implemented in Ca...
| 发表在: | Key Engineering Materials |
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| 主要作者: | |
| 格式: | Conference paper |
| 语言: | English |
| 出版: |
Trans Tech Publications Ltd
2016
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| 在线阅读: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84999016834&doi=10.4028%2fwww.scientific.net%2fKEM.708.42&partnerID=40&md5=df547d9cd86e1a7a85df9dec2c555cd0 |