Theoretical Spectroscopy and Thermodynamics for Correlated Electron Materials

相关电子材料的理论光谱学和热力学

• 批准号: 1405303
• 负责人: Kristjan Haule
• 金额: $ 30万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1405303&HistoricalAwards=false
• 关键词: Theoretical; Spectroscopy; Thermodynamics; Correlated; Electron

NON-TECHNICAL SUMMARYThis award supports theoretical and computational research and education directed towards a transformative acceleration of progress in our understanding of complex materials, which show prominent competitions of quantum mechanical effects such as strong electron interaction, magnetism and superconductivity. For simpler materials for which the physical properties can be accurately represented in terms of a system of independent particles in the presence of an average potential, methods based on Density Functional Theory have enabled large-scale simulations of realistic systems with high accuracy. For materials in which electrons interact strongly and the "independent-particle" picture is not as reliable, the so-called Dynamical Mean Field Theory method has enabled practical and accurate calculations of their basic properties. This project is aimed at developing a number of new theoretical tools, which can be used in combination with electronic structure tools based on Dynamical Mean Field Theory to enable theoretical prediction of material properties without using empirical parameters.The project will enable the construction of a predictive framework for describing the physical properties of materials in which electron-electron interactions play a very important role. The tools and codes developed in this project will allow one to theoretically characterize complex materials, which will lead to improved scientific understanding of quantum many-body effects, and will provide a basis for harnessing such effects to develop functional materials such as strong magnets and novel superconductors. The educational component of this project involves the training of the next generation of scientists in an interdisciplinary environment at the intersection of theoretical physics, computational physics, and materials science. The PI will also be involved in public outreach activities by mentoring and providing summer research experiences for high school students through the Liberty Science Center in New Jersey.TECHNICAL SUMMARYTo search for new materials with enhanced physical properties it is crucial to develop capabilities for computational characterization of a material. This award supports theoretical and computational research and education directed toward developing a number of theoretical spectroscopic tools, which can be used in combination with electronic structure tools based on Dynamical Mean Field Theory to enable theoretical prediction of material properties using first principles methods. The spectroscopic tools to be developed will be used for (i) computing dynamical structure factors measured in neutron spectroscopy experiments, (ii) predicting the symmetry of the superconducting order parameter in unconventional superconductors, (iii) Auger spectroscopy, which can be used to measure the strength of correlations and to theoretically estimate the strength of the Coulomb interaction, (iv) Raman spectroscopy which can identify the low frequency excitations of the solid, and (v) computing the free energy of a solid for studying phase transitions at finite temperatures. The project will enable the construction of a predictive framework for describing the physical properties of correlated materials. The tools and codes developed in this project will allow one to theoretically characterize complex materials, which will lead to improved scientific understanding of quantum many-body effects, and will provide a basis for harnessing such effects to develop functional materials such as strong magnets and novel superconductors. The educational component of this project involves the training of the next generation of scientists in an interdisciplinary environment at the intersection of theoretical physics, computational physics, and materials science. The PI will also be involved in public outreach activities by mentoring and providing summer research experiences for high school students through the Liberty Science Center in New Jersey.

非技术摘要该奖项支持理论和计算研究及教育，旨在促进我们对复杂材料理解的变革性进展，这些材料显示了强电子相互作用、磁性和超导等量子力学效应的突出竞争。 对于更简单的材料，其物理性质可以在存在平均势的情况下用独立粒子系统准确地表示，基于密度泛函理论的方法已经能够以高精度对现实系统进行大规模模拟。对于电子相互作用强烈且“独立粒子”图像不太可靠的材料，所谓的动态平均场理论方法可以对其基本性质进行实用且准确的计算。 该项目旨在开发一些新的理论工具，这些工具可以与基于动态平均场理论的电子结构工具结合使用，从而在不使用经验参数的情况下对材料特性进行理论预测。该项目将能够构建一个预测框架来描述材料的物理特性，其中电子-电子相互作用发挥着非常重要的作用。该项目开发的工具和代码将允许人们从理论上表征复杂材料，这将提高对量子多体效应的科学理解，并将为利用这种效应开发强磁体和新型超导体等功能材料提供基础。该项目的教育部分涉及在理论物理学、计算物理学和材料科学交叉的跨学科环境中培训下一代科学家。 PI 还将通过新泽西州自由科学中心为高中生提供指导和暑期研究经验，从而参与公共外展活动。 技术摘要为了寻找具有增强物理性能的新材料，开发材料的计算表征能力至关重要。该奖项支持旨在开发多种理论光谱工具的理论和计算研究及教育，这些工具可以与基于动态平均场理论的电子结构工具结合使用，从而能够使用第一原理方法对材料特性进行理论预测。即将开发的光谱工具将用于（i）计算中子光谱实验中测量的动力学结构因子，（ii）预测非常规超导体中超导有序参数的对称性，（iii）俄歇光谱，可用于测量相关性强度并从理论上估计库仑相互作用的强度，（iv）拉曼光谱 它可以识别固体的低频激发，并且（v）计算固体的自由能以研究有限温度下的相变。该项目将构建一个预测框架来描述相关材料的物理特性。该项目开发的工具和代码将允许人们从理论上表征复杂材料，这将提高对量子多体效应的科学理解，并将为利用这种效应开发强磁体和新型超导体等功能材料提供基础。该项目的教育部分涉及在理论物理学、计算物理学和材料科学交叉的跨学科环境中培训下一代科学家。 PI 还将通过新泽西州的自由科学中心为高中生提供指导和暑期研究经验，从而参与公共外展活动。

项目成果

Role of entropy and structural parameters in the spin-state transition of LaCoO3

• DOI: 10.1103/physrevmaterials.1.064403
• 发表时间: 2017-11-08
• 期刊: PHYSICAL REVIEW MATERIALS
• 影响因子: 3.4
• 作者: Chakrabarti, Bismayan;Birol, Turan;Haule, Kristjan
• 通讯作者: Haule, Kristjan

Overcomplete compact representation of two-particle Green's functions

• DOI: 10.1103/physrevb.97.205111
• 发表时间: 2018-03
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: H. Shinaoka;J. Otsuki;K. Haule;M. Wallerberger;E. Gull;K. Yoshimi;Masayuki Ohzeki