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.

非技术摘要这一奖项支持理论和计算研究和教育，这些奖项针对我们对复杂材料的理解的变革性加速，这表明了量子机械效应的突出竞争，例如强电子相互作用，磁性和超导性。 对于更简单的材料，在存在平均电位的情况下，可以准确地用独立粒子系统来准确表示物理特性的更简单材料，基于密度功能理论的方法已实现了具有高精度的现实系统的大规模模拟。对于电子相互作用且“独立粒子”图片的材料并不那么可靠，所谓的动力学均值理论方法已实现了其基本特性的实用和准确计算。 该项目旨在开发许多新的理论工具，可以与基于动态平均场理论的电子结构工具结合使用，以实现材料属性的理论预测，而无需使用经验参数。该项目将实现预测性的构建描述电子电子相互作用起着非常重要作用的材料物理特性的框架。该项目中开发的工具和代码将允许一种理论上的复杂材料来表征复杂的材料，从而提高对量子多体效应的科学理解，并将为利用这种效果开发功能材料（例如强磁铁和新颖）提供基础。超导体。该项目的教育组成部分涉及在理论物理，计算物理学和材料科学的交集中，在跨学科环境中对下一代科学家进行培训。 PI还将通过新泽西州的自由科学中心指导和为高中生提供夏季研究经验，参与公共外展活动。技术摘要搜索具有增强物理特性的新材料，这对于开发计算表征的能力至关重要材料。该奖项支持旨在开发许多理论光谱工具的理论和计算研究和教育，这些工具可以与基于动力学平均场理论的电子结构工具结合使用，以使用第一原理方法对材料属性进行理论预测。要开发的光谱工具将用于（i）在中子光谱实验中测量的计算动态结构因子，（ii）预测非常规超导体中超导顺序参数的对称性，（iii）螺旋谱，可用于测量该测量，以衡量来测量该参数。相关性的强度和理论上估计库仑相互作用的强度，（iv）拉曼光谱法可以识别固体的低频激发，（v）计算固体的自由能，用于在有限温度下研究相位过渡。该项目将实现一个预测框架来描述相关材料的物理特性。该项目中开发的工具和代码将允许一种理论上的复杂材料来表征复杂的材料，从而提高对量子多体效应的科学理解，并将为利用这种效果开发功能材料（例如强磁铁和新颖）提供基础。超导体。该项目的教育组成部分涉及在理论物理，计算物理学和材料科学的交集中，在跨学科环境中对下一代科学家进行培训。 PI还将通过新泽西州的自由科学中心为高中生指导和提供夏季研究经验，从而参与公共宣传活动。

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