CMMT: Slave-boson approach for electronically correlated metal oxides

CMMT：电子相关金属氧化物的从属玻色子方法

• 批准号: 2237469
• 负责人: Sohrab Ismail-Beigi
• 金额: $ 63.93万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-12-01 至 2026-11-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2237469&HistoricalAwards=false
• 关键词: CMMT; Slave; boson; approach; electronically

NONTECHNICAL SUMMARYThis award supports research aimed at developing and applying accurate and computationally efficient methods that can model the properties of materials in which electrons interact strongly with each other. The ability to systematically modify the properties of materials underlies technological progress, with several well-known examples such as the engineering of silicon-based semiconductors to create electronic devices or the mass production of energy-efficient light-emitting semiconducting diodes used daily for illumination. In these semiconducting materials, the electronic motions that are responsible for the key materials properties are relatively easy to understand and predict because the electrons interact rather weakly with each other. However, there are many other interesting and potentially useful properties such as magnetism, high-temperature superconductivity, or strong thermoelectric response that occur in materials where electrons interact strongly. Understanding and calculating the properties of such materials is of interest for basic science and potential applications, but it is difficult to do so due to the strong interactions among the electrons. In this project, the PI and his team will develop and apply new computational methods to overcome this challenge. They will benchmark their predictions for well-known materials and predict properties of new materials that can then be verified by experiments. The methods developed in this project will be distributed to the broader scientific community via publications, conference presentations, and open-source public software releases via an existing open-source database. The award supports the training of graduate students and a postdoctoral research associate in computational materials physics. For outreach, the research team will engage with several K-12 students participating in the New Haven Science Fair by initially helping them improve their experimental designs for their Science Fair projects, and later by helping via further mentoring and judging in the Science Fair itself.TECHNICAL SUMMARYThis award supports research aimed at developing and applying theoretical and computational methods that describe the physical properties of solid-state metal oxide materials where the strong interactions between the electrons in the materials lead to complex and potentially useful behaviors such as magnetism, high-temperature superconductivity, and large thermoelectric responses. Understanding and predicting the properties of materials where electrons interact strongly is a difficult grand challenge and a long-standing subject of interest for the physics, chemistry, and materials science communities. In this project, the research team will employ the slave-boson framework, in which the difficult interacting electron problem is approached by using auxiliary (also called subsidiary or slave) boson particles to help model the electronic interactions in a computationally tractable manner. The methodologies used in this project include many-body theory, quantum mechanics for fermionic and bosonic systems, and numerical algorithms for solution of large quantum mechanical problems. One key research thrust involves the development of an interacting cluster approach that goes beyond the conventional single interacting site technique to increase the accuracy of the slave-boson method. The methodologies will be benchmarked on well-understood materials to assess their strengths and weaknesses compared to competing methods. The methods will also be used to understand and predict the properties of cutting-edge materials in the form of metal oxide superlattices and thin films that can be fabricated and measured by experiments in the near future.The methods developed in this project will be distributed to the broader scientific community via publications, conference presentations, and open-source public software releases via an existing open-source database. The award supports the training of graduate students and a postdoctoral research associate in computational materials physics. For outreach, the research team will engage with several K-12 students participating in the New Haven Science Fair by initially helping them improve their experimental designs for their Science Fair projects, and later by helping via further mentoring and judging in the Science Fair itself.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.

非技术摘要该奖项支持旨在开发和应用精确且计算高效的方法的研究，这些方法可以模拟电子彼此强烈相互作用的材料的特性。系统地改变材料特性的能力是技术进步的基础，其中有几个众所周知的例子，例如用于制造电子设备的硅基半导体工程或日常照明用的节能发光半导体二极管的大规模生产。在这些半导体材料中，决定材料关键特性的电子运动相对容易理解和预测，因为电子彼此之间的相互作用相当弱。然而，电子强烈相互作用的材料中还存在许多其他有趣且潜在有用的特性，例如磁性、高温超导性或强热电响应。理解和计算此类材料的特性对于基础科学和潜在应用很有意义，但由于电子之间的强烈相互作用，很难做到这一点。在这个项目中，PI 和他的团队将开发并应用新的计算方法来克服这一挑战。他们将对知名材料的预测进行基准测试，并预测新材料的特性，然后通过实验进行验证。该项目开发的方法将通过出版物、会议演示和现有开源数据库的开源公共软件发布的方式分发给更广泛的科学界。该奖项支持计算材料物理学领域的研究生和博士后研究员的培训。为了进行推广，研究团队将与参加纽黑文科学博览会的几名 K-12 学生进行接触，首先帮助他们改进科学博览会项目的实验设计，然后通过科学博览会本身的进一步指导和评审来提供帮助。技术摘要该奖项支持旨在开发和应用理论和计算方法的研究，这些方法描述固态金属氧化物材料的物理特性，其中材料中电子之间的强相互作用导致复杂且潜在有用的行为，例如磁性、高温超导性，以及大的热电响应。理解和预测电子强烈相互作用的材料的性质是一项艰巨的挑战，也是物理、化学和材料科学界长期以来感兴趣的课题。在该项目中，研究团队将采用从属玻色子框架，其中通过使用辅助（也称为辅助或从属）玻色子粒子来解决困难的相互作用电子问题，以帮助以计算上易于处理的方式模拟电子相互作用。该项目使用的方法包括多体理论、费米子和玻色子系统的量子力学以及解决大型量子力学问题的数值算法。 一个关键的研究重点涉及开发一种相互作用簇方法，该方法超越了传统的单相互作用位点技术，以提高从属玻色子方法的准确性。这些方法将以众所周知的材料为基准，以评估其与竞争方法相比的优点和缺点。这些方法还将用于理解和预测金属氧化物超晶格和薄膜形式的尖端材料的特性，这些材料可以在不久的将来通过实验制造和测量。该项目中开发的方法将分发给通过现有开源数据库的出版物、会议演示和开源公共软件发布，向更广泛的科学界开放。该奖项支持计算材料物理学领域的研究生和博士后研究员的培训。为了进行推广，研究团队将与参加纽黑文科学博览会的几名 K-12 学生进行接触，首先帮助他们改进科学博览会项目的实验设计，然后通过科学博览会本身的进一步指导和评审来提供帮助。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Bond-dependent slave-particle cluster theory based on density matrix expansion

基于密度矩阵展开的键依赖从粒子簇理论

• DOI: 10.1103/physrevb.107.115153
• 发表时间: 2023-03
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Jin, Zheting;Ismail
• 通讯作者: Ismail