Theoretical Solid State Physics

理论固体物理

• 批准号: 1926004
• 负责人: Marvin Cohen
• 金额: $ 100万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-11-01 至 2023-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1926004&HistoricalAwards=false
• 关键词: Theoretical; Solid; State; Physics

Nontechnical Summary This award supports theoretical and computational research and education towards understanding the electronic, optical, and magnetic properties of materials and nanostructures at the microscopic level. The fascinating properties and phenomena of condensed matter emerge from mutual interactions of the electrons and ions that constitute the material, many of which are central to modern technologies such as electronics, optoelectronics, photovoltaics, and other energy conversion devices. These properties can often be dramatically altered or new phenomena emerge from varying the chemical composition or confining the materials to nanometer scales along one or more dimensions. This project is centered on using quantum theory, modeling, and simulations to explain and predict the existence and properties of novel materials and nanostructures. New theoretical approaches and the availability of modern high performance (massively parallel) computers allow the team to obtain first-principles (i.e. with no empirical parameters) explanations and predictions of the behavior of atomically thin (along one or more dimensions) materials, nanostructures, interfacial and defect phenomena, new superconductors, and photocatalytic materials. The educational components are focused on training of students (graduate and undergraduate) and postdoctoral fellows for research and development in using materials in the current quantum technological revolution. The research findings are published in scientific journals as well as presented on the team's website. The computational tools developed from the project are incorporated into several software packages, which are made freely available on the web to the research community. Another educational activity is related to public education, which is done through articles and interviews published in lay media and via public lectures by the PI and co-PI.Technical SummaryThis award supports theoretical and computational research and education towards understanding the electronic, transport, optical, and magnetic properties of materials and nanostructures at the microscopic level by performing first-principles quantum calculations. Topics investigated include: i) structural and dynamical properties of atomically thin one- and two-dimensional systems; ii) novel optical, topological, and magnetic properties in reduced dimensional systems and bulk materials; and iii) electron-phonon interactions, superconductivity, and associated phenomena. The major objective is to use many-body quantum theory and new concepts such as those from topology to explain and predict the properties of real materials, in particular for lower dimensional systems. Emphasis is placed on realistic models, close collaborations with experimentalists, investigations and suggestions for producing novel and useful materials, development of new theoretical and computational approaches, and predictions related to structural, electronic, magnetic, superconducting, transport and optical properties. State-of-the-art techniques based on many-body quantum theory are used to enable accurate first-principles calculations for real materials. In particular, the ab initio pseudopotential method and total energy techniques are applied within the density functional formalism (DFT) to compute ground-state properties. Excited-state (spectroscopic) phenomena are investigated using a first-principle self-energy approach based on the GW approximation for quasiparticle excitations and an ab initio two-particle Green's function method based on the Bethe-Salpeter equation for optical excitations. Studies of magnetic behaviors and electron-phonon coupling phenomena, going beyond the current state of the art, are carried out using the team's newly developed renormalized spin wave method and the GW perturbation theory method, respectively. Other studies rely on molecular dynamics or Monte Carlo simulations, BCS theory, and extensions of standard many-body theory. The first-principles calculations are augmented with model Hamiltonian studies when appropriate, especially for understanding topological effects and systems with strong electron correlations.The educational components are focused on training of students (graduate and undergraduate) and postdoctoral fellows for research and development in using materials in the current quantum technological revolution. The research findings are published in scientific journals as well as presented on the team's website. The computational tools developed from the project are incorporated into several software packages -Berkeley GW, PARATEC, and EPW- which are made freely available on the web to the research community. Another educational activity is related to public education, which is done through articles and interviews published in lay media and via public lectures by the PI and co-PI.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.

非技术性摘要该奖项支持理论和计算研究和教育，以了解微观层面材料和纳米结构的电子，光学和磁性。构成材料的电子和离子的相互相互作用出现了引人入胜的特性和凝结物质的现象，其中许多是对现代技术的核心，例如电子，光电，光伏和其他能量转换设备。这些特性通常可以大大改变或新现象从改变化学成分或将材料限制在一个或多个维度的纳米尺度上。该项目以使用量子理论，建模和模拟为中心来解释和预测新型材料和纳米结构的存在和特性。 新的理论方法和现代高性能（大量平行）计算机的可用性使团队可以获得第一原理（即没有经验参数）的解释和预测原子上薄（沿一个或多个维度）材料，纳米结构，内部和缺陷现象和新的超管制的材料，新的超级构造，新的超级质量和光定位材料。这些教育组成部分的重点是培训学生（研究生和本科）和博士后研究员，用于在当前量子技术革命中使用材料的研究和开发。研究结果发表在科学期刊上，并在团队的网站上发表。该项目开发的计算工具被整合到多个软件包中，这些软件包可以在网络上免费提供给研究社区。另一项教育活动与公共教育有关，公共教育是通过在外行媒体上发表的文章和访谈以及PI和Co-Pi的公开演讲来完成的。技术摘要这一奖项支持理论和计算研究和教育，以了解微观级别的材料和纳米结构的电子，运输，光学，光学和磁性的电子，通过进行微型级别的材料和纳米结构，并通过量子级计算。 研究的主题包括：i）原子薄的一维系统的结构和动力学特性； ii）在降低尺寸系统和块状材料中，新型的光学，拓扑和磁性；和iii）电子 - 音波相互作用，超导性和相关现象。主要目的是使用多体量子理论和诸如拓扑的新概念来解释和预测真实材料的特性，尤其是对于较低维系统的特性。重点放在现实的模型，与实验者的密切合作，研究和提出有关生产新颖和有用材料的建议，开发新的理论和计算方法以及与结构，电子，磁，超导，传输和光学特性有关的预测。 基于多体量子理论的最先进技术用于实现精确的第一原理计算真实材料。特别是，在密度功能形式主义（DFT）内应用了伪势方法和总能量技术来计算地面特性。使用基于GW的准粒子激发的GW近似以及基于光学激发的伯特钙钙板方程的Ab Itible Twiber twiber-twipicle Green的功能方法，使用第一原质自我能量方法研究了激发态（光谱）现象。磁性行为和电子偶联现象的研究超出了当前的最新状态，分别使用团队新开发的重新塑造的自旋波法和GW扰动理论方法进行了研究。其他研究依赖于分子动力学或蒙特卡洛模拟，BCS理论以及标准多体理论的扩展。适当的时候，通过模型的哈密顿研究来增强第一原则的计算，尤其是用于了解具有强电子相关性的拓扑效应和系统。教育成分的重点是培训学生（研究生和本科生）和博士后研究员，用于在当前量子技术革命中使用材料进行研究和开发。研究结果发表在科学期刊上，并在团队的网站上发表。该项目开发的计算工具被整合到多个软件包-Berkeley GW，Paratec和EPW-中，这些软件包在网络上可以免费提供给研究社区。另一项教育活动与公共教育有关，该活动是通过外行媒体和PI和Co-Pi的公开演讲进行的文章和访谈来完成的。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优点和更广泛影响的审查标准通过评估来获得支持的。

项目成果

Topological carbon materials: A new perspective

• DOI: 10.1016/j.physrep.2020.05.003
• 发表时间: 2020-07-03
• 期刊: PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
• 影响因子: 30
• 作者: Chen, Yuanping;Xie, Yuee;Zhang, Shengbai
• 通讯作者: Zhang, Shengbai

Electron beam-induced nanopores in Bernal-stacked hexagonal boron nitride

• DOI: 10.1063/5.0010891
• 发表时间: 2020-07-13
• 期刊: APPLIED PHYSICS LETTERS
• 影响因子: 4
• 作者: Dogan, Mehmet;Gilbert, S. Matt;Cohen, Marvin L.
• 通讯作者: Cohen, Marvin L.

Anomalous behavior in high-pressure carbonaceous sulfur hydride

• DOI: 10.1016/j.physc.2021.1353851
• 发表时间: 2021-03-10
• 期刊: PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS
• 影响因子: 1.7
• 作者: Dogan, Mehmet;Cohen, Marvin L.
• 通讯作者: Cohen, Marvin L.

Direct observation of Klein tunneling in phononic crystals

• DOI: 10.1126/science.abe2011
• 发表时间: 2020-12-18
• 期刊: SCIENCE
• 影响因子: 56.9
• 作者: Jiang, Xue;Shi, Chengzhi;Zhang, Xiang
• 通讯作者: Zhang, Xiang

Magnetism and interlayer bonding in pores of Bernal-stacked hexagonal boron nitride

• DOI: 10.1039/d2cp02624d
• 发表时间: 2022-08-23
• 期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
• 影响因子: 3.3
• 作者: Dogan, Mehmet;Cohen, Marvin L.
• 通讯作者: Cohen, Marvin L.