Complex Phenomena in Ferroelectrics and Multiferroics from First Principles

材料研究部和国际科学与工程办公室为该奖项提供资金。 资金支持理论和计算研究和教育，涉及铁电和多铁性材料与合作者在法国。它还有助于创建一个联合博士学位。这是阿肯色州大学和法国巴黎中央高等学校之间的一个项目。该研究项目旨在研究铁电纳米结构中的现象，建模和理解多铁性的性质，并模拟铁电体中的介电损耗。PI将使用第一性原理技术，有效的哈密顿方法和逆方法进行研究。来自欧洲研究小组的合作者将为这项工作带来实验和额外的理论视角。将进行理论预测和实验数据之间的并排比较，以充分了解要研究的系统，并改进和激励数值工具的进一步开发。PI计划研究钛酸钡和钽酸钾等材料，旨在研究氧八面体和电偶极旋转之间的耦合对其性能的影响，并发现新现象。PI还将研究各种多铁性纳米结构和块状材料，以及压力对名义上磁性材料的铁电性能的影响。介电损耗和可调谐性将在钛酸锶钡纳米结构和块体材料中进行研究和优化。 该研究计划将与当地和国际教育活动相结合，包括建立一个联合博士学位。该项目是阿肯色州大学和法国巴黎中央高等学校之间的一个项目，在欧洲合作者和阿肯色州之间组织每周一次的视频会议，并将代表性不足的群体的成员纳入项目。PI还计划为小学和中学的孩子们举办一个结合科学和足球的夏令营推广活动。非技术性摘要：材料研究部门和国际科学与工程办公室为该奖项提供资金。 资金支持理论和计算研究和教育，涉及铁电和多铁性材料与合作者在法国。它还有助于创建一个联合博士学位。这是阿肯色州大学和法国巴黎中央高等学校之间的一个项目。该研究项目旨在研究铁电材料中正负电荷中心可以自发分离的现象。铁电体周围产生的电场类似于磁体周围的磁场。PI的目的是使用计算方法来研究这些有趣的材料的性质，以及一类可以表现出磁性和铁电性的令人兴奋的材料。更好地理解这些材料有助于未来技术的知识基础，特别是在数据存储和信息技术的其他方面。研究计划将与当地和国际教育活动相结合，包括建立一个联合博士学位。该项目是阿肯色州大学和法国巴黎中央高等学校之间的一个项目，在欧洲合作者和阿肯色州之间组织每周一次的视频会议，并将代表性不足的群体的成员纳入项目。PI还计划为小学和中学的孩子们举办一个结合科学和足球的夏令营推广活动。

TECHNICAL SUMMARY:The Division of Materials Research and the Office for International Science and Engineering contribute funds to this award. Funding supports theoretical and computational research and education involving ferroelectric and multiferroic materials with collaborators in France. It also contributes to the creation of a joint Ph.D. program between the University of Arkansas and Ecole Centrale de Paris in France. The research program aims to investigate phenomena in ferroelectric nanostructures, to model and understand the properties of multiferroics, and to simulate dielectric loss in ferroelectrics. The PI will use first-principles techniques, effective Hamiltonian approaches, and the inverse method to do the research. Collaborators from European research groups will bring an experimental and additional theoretical perspective to the work. A side-by-side comparison between theoretical prediction and data from experiments will be performed to fully understand the systems to be investigated and to refine and inspire further development of numerical tools. The PI plans to investigate materials such as barium titanate and potassium tantanate with an aim to investigate the effect of the coupling between rotations of oxygen octahedra and electrical dipoles on their properties and to discover new phenomena. The PI will also investigate various multiferroic nanostructures and bulk materials as well as the effect of pressure on the ferroelectric properties of nominally magnetic materials. Dielectric loss and tunability will be studied and optimized in in barium-strontium titanate nanostructures and bulk materials. The research program will be integrated with local and international educational activities, including the creation of a joint Ph.D. program between the University of Arkansas and Ecole Centrale de Paris in France, organizing a weekly video conference between the European collaborators and Arkansas, and integrating members of underrepresented groups into the projects. The PI is also planning a summer camp outreach activity for elementary and middle school children that combines science and soccer.NON-TECHNICAL SUMMARY:The Division of Materials Research and the Office for International Science and Engineering contribute funds to this award. Funding supports theoretical and computational research and education involving ferroelectric and multiferroic materials with collaborators in France. It also contributes to the creation of a joint Ph.D. program between the University of Arkansas and Ecole Centrale de Paris in France. The research program aims to investigate phenomena in ferroelectric materials in which are centers of positive and negative charge can spontaneously separate. The resulting electric field around a ferroelectic is analogous to the magnetic field around a magnet. The PI aims to use computational methods to investigate the properties of these interesting materials and an exciting class of materials that can exhibit combined magnetism and ferroelectricity. A better understanding of these materials contributes to the intellectual foundations of future technologies, particularly in the area of data storage and other aspects of information technology.The research program will be integrated with local and international educational activities, including the creation of a joint Ph.D. program between the University of Arkansas and Ecole Centrale de Paris in France, organizing a weekly video conference between the European collaborators and Arkansas, and integrating members of underrepresented groups into the projects. The PI is also planning a summer camp outreach activity for elementary and middle school children that combines science and soccer.