混合格式矿的第一原则属性评估
Abduljelili Popoola1, P S Ghosh2,3, Maggie Kingsland1
1Department of Physics, University of South Florida, Tampa, Florida 33620, USA.
The Journal of chemical physics
|August 17, 2023
概括
这项研究使用第一原则模拟全面评估了29种混合有机-无机形式矿. 研究揭示了各种机械,介电,压电和铁电性质,包括新材料.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学计算化学
背景情况:
- 混合有机-无机形式矿 (AB(HCOO) 3) 显示各种特性,如铁电性和多铁性.
- 由于数据稀缺和实验不一致,全面的财产评估和材料间比较是有限的.
研究的目的:
- 对29种格式矿进行结构性,机械性,介电性,压电性和铁电性质的系统的,第一原则的计算研究.
- 为了解决缺乏完整的属性张量,并促进格式矿家族内的准确比较.
- 为了在计算上探索和描述新的,以前没有报告过的格式矿材料.
主要方法:
- 利用了基于第一原则密度函数理论 (DFT) 的模拟.
- 进行了综合性质评估,包括结构,机械,介电,压电和铁电特性.
- 计算特征新提出的形式矿化合物.
主要成果:
- 报告的弹性刚度在0.5至127.0GPa之间.
- 观察到高度异型的线性压缩性,包括零和负值.
- 记录的介电常数在0.1到102.1之间,异型压电反应 (纵向值1.1821.12 pC/N) 和自发偏振 (0.27.8 μC/cm2).
结论:
- 该研究为29个格式的矿提供了强大的,系统的数据集,克服了实验数据的局限性.
- 这些发现突出了这一类材料中显著的可调性和多样化的物理性质.
- 识别和描述了具有未来研究和应用潜力的新形式矿.
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