Theoretical Spectroscopy and Thermodynamics of Correlated Electron Materials

相关电子材料的理论光谱学和热力学

基本信息

批准号：
1709229
负责人：
Kristjan Haule
金额：
$ 34.5万
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：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2023-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1709229&HistoricalAwards=false
关键词：
Theoretical Spectroscopy Thermodynamics Correlated Electron

项目摘要

NONTECHNICAL SUMMARYDiscoveries of new functional materials are crucial for technology advancement as well as for economic development, and advanced computational methods are accelerating progress in this area. This award supports research and education towards the acceleration of progress in our understanding of complex materials, which manifest prominent competition between quantum effects such as magnetism, superconductivity, and strongly correlated electron behavior.In simpler materials, for which model representations in terms of a system of independent particles suffices, advanced methods have enabled large-scale simulations of the physical properties of realistic systems. For materials exhibiting correlated electron behavior, where the behavior of one electron is strongly dependent on that of other electrons in the material, the Dynamical Mean Field Theory method has enabled practical and accurate calculations of basic material properties. This project focuses on the development of software that simulates such complex materials with a computer, and which can predict material properties. The focus is in improving the precision of the theory, and in developing new theoretical spectroscopy tools, which will enable the prediction of the precise crystal structures of correlated solids, and the prediction of actual spectroscopic measurements made using neutron and x-ray scattering experimental techniques.The project will lead to the development of algorithms and software that will be incorporated in open-source code packages, which subsequently will be made available to the wider research community. These tools will help the materials science community to find promising material candidates for synthesis, which should further enable theory-assisted material discovery and design. Training and mentorship of junior researchers will also take place as part of the project, contributing to the development of scientific workforce.TECHNICAL SUMMARY: In the search for new materials with enhanced physical properties it is crucial to develop broad capabilities for computational characterization. This award supports research and education towards the development of a number of theoretical spectroscopic tools, which can be used in combination with electronic structure tools. The latter are based on Dynamical Mean Field Theory (developed under previous NSF support), and enable theoretical prediction of material properties using first-principles methods. The spectroscopic tools and methods that will be developed in this project include: i) relaxation of complex crystal structures using forces on all atoms in the unit cell, which will enable prediction of complex crystal structures; ii) extension of the calculation of forces to materials with large spin-orbit coupling; iii) developing a tool to predict phase transitions in systems with strongly coupled crystal- and electronic structure; iv) developing a tool to calculate phonons in correlated materials; v) developing x-ray scattering spectroscopy that properly takes into account the core-hole interaction.These tools will be made available to the broader scientific community as they will be incorporated in the PI's electronic structure software package, which is widely used, and is distributed as open-source; see: http://hauleweb.rutgers.edu/tutorials/. The overall goal of the research is to build a predictive framework for describing the physical properties of correlated materials, to experimentally validate it, by close collaboration with material scientists to test the predictions of the computational theory, and to improve it in the areas of disagreement. Training and mentorship of junior researchers will also take place as part of the project, contributing to the development of scientific workforce.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

新功能材料的非技术摘要对于技术进步和经济发展至关重要，而先进的计算方法正在加速该领域的进步。该奖项支持研究和教育在我们对复杂材料的理解中的进步加速，这在量子效应（例如磁性，超导性和强烈相关的电子行为）之间表现出突出的竞争。在更简单的材料中，该材料以系统为模型表示。在独立的粒子足够的情况下，高级方法启用了对现实系统物理特性的大规模模拟。对于表现出相关电子行为的材料，其中一个电子的行为强烈依赖于材料中其他电子的行为，动态平均场理论方法已实现了基本材料特性的实用和准确计算。该项目着重于使用计算机模拟此类复杂材料的软件的开发，并可以预测材料属性。重点是提高理论的精度，并在开发新的理论光谱工具上，这将使相关固体的精确晶体结构以及使用中性和X射线散射实验技术进行的实际光谱测量的预测进行预测。该项目将导致开发算法和软件的开发，这些算法和软件将纳入开源代码软件包，随后将提供给更广泛的研究社区。这些工具将帮助材料科学界找到有希望的材料候选物来合成，这应该进一步实现理论辅助的材料发现和设计。初级研究人员的培训和指导也将作为该项目的一部分进行，这有助于发展科学劳动力。技术摘要：在寻找具有增强物理特性的新材料时，对于开发计算表征的广泛功能至关重要。该奖项支持研究和教育，以开发许多理论光谱工具，这些工具可与电子结构工具结合使用。后者基于动态平均场理论（在先前的NSF支持下开发），并可以使用第一原理方法对材料属性进行理论预测。该项目中将开发的光谱工具和方法包括：i）使用晶胞中所有原子上的力对复杂晶体结构的松弛，这将实现复杂的晶体结构的预测； ii）将力计算到具有大型自旋轨道耦合的材料； iii）开发一种工具来预测具有强晶体结构和电子结构的系统中的相变； iv）开发一种工具来计算相关材料中的声子； v）开发正确考虑核心孔相互作用的X射线散射光谱。这些工具将被提供给更广泛的科学界，因为它们将被整合到PI的电子结构软件包中，该软件包已被广泛使用，并且IS是作为开源；请参阅：http：//hauleweb.rutgers.edu/tutorials/。该研究的总体目的是建立一个预测框架，以描述相关材料的物理特性，通过与材料科学家进行密切合作来测试计算理论的预测，并在分歧的领域中改善它，从而实验验证它，从而对其进行实验验证。。初级研究人员的培训和指导也将作为该项目的一部分进行，这有助于发展科学劳动力。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子和更广泛影响的评估审查标准来通过评估来支持的。

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Efficient lattice dynamics calculations for correlated materials with DFT+DMFT

DOI：
10.1103/physrevb.102.245104
发表时间：
2020-08
期刊：
arXiv: Materials Science
影响因子：
0
作者：
Can P. Koçer;K. Haule;G. Pascut;B. Monserrat
通讯作者：
Can P. Koçer;K. Haule;G. Pascut;B. Monserrat

Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of M2Mo3O8 ( M=Fe , Mn) polar magnets

DOI：
10.1103/physrevb.102.115139
发表时间：
2019-02
期刊：
Physical Review B
影响因子：
3.7
作者：
T. Stanislavchuk;G. Pascut;A. Litvinchuk;Zhenxian Liu;Sungkyun Choi;M. J. Gutmann;Bin Gao;K. Haule;V. Kiryukhin;S. Cheong;Andrei Sirenko
通讯作者：
T. Stanislavchuk;G. Pascut;A. Litvinchuk;Zhenxian Liu;Sungkyun Choi;M. J. Gutmann;Bin Gao;K. Haule;V. Kiryukhin;S. Cheong;Andrei Sirenko

Valence and spin fluctuations in the Mn-doped ferroelectric BaTiO3