铁电材料PbTiO3晶体结构和电子结构的杂化泛函研究
The Crystal Structure and Electronic Structure of Ferroelectric PbTiO3: A Hybrid Functional Approach
DOI: 10.12677/APP.2017.75022, PDF, HTML, XML, 下载: 1,575  浏览: 4,332 
作者: 王 鹏*, 周 琚*, 雎 胜*：苏州大学物理与光电•能源学部，江苏 苏州
关键词: 带隙；杂化泛函；第一性原理；PbTiO3；Band Gap； Hybrid functional； First Principles； PbTiO3
摘要: 基于杂化泛函理论，我们考察了长程Hartree-Fork项在交换关联势中所占比例(α)对铁电材料PbTiO3晶体结构和电子结构的影响。我们发现基于PBE交换关联势，当α等于0.325时杂化泛函所得的带隙值与实验结果相吻合。另外，基于PBE和PW交换关联势我们分别研究了α对晶体结构的影响，基于PBE交换关联势的结果与实验值相差较大。而基于PW交换关联势的计算表明，当α等于0.2时，计算所得到的晶体结构与实验结果比较吻合，但此时带隙值却小于实验值。这些结果表明杂化泛函对于铁电材料PbTiO3的适用性还有待商榷。
Abstract: Based on the hybrid functional theory, we investigated the effect of the long range Hartree-Fork term on the crystal structure and electronic structure of ferroelectric PbTiO3. It is found that the band gap based on the PBE exchange correlation potential with α of 0.325 is in agreement with experimental result. In addition, we studied the influence of α on the crystal structure with PBE and PW exchange correlation potential, respectively. We found that PW could give a reasonable crystal structure when α is around 0.2. The band gap here, however, is less than the experimental value. Therefore, these findings indicate that the hybrid functional approach may be not suitable for ferroelectric PbTiO3.
文章引用：王鹏, 周琚, 蔡田怡, 雎胜. 铁电材料PbTiO3晶体结构和电子结构的杂化泛函研究[J]. 应用物理, 2017, 7(5): 159-164. https://doi.org/10.12677/APP.2017.75022

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