CAREER: First-Principles Electron and Spin Dynamics in Materials with Spin-Orbit Coupling

非技术总结这个职业奖项支持开发计算方法的研究和教育，以详细地研究和了解电子在材料中的运动。这项研究的重点是一种名为自旋的电子性质，它类似于行星绕其轴自转。在含有重原子的材料中，如铋或钨等，电子的自旋和空间运动是耦合的；这种所谓的自旋-轨道耦合是最近材料物理突破的中心。这项研究的目的是开发精确的方法来计算自旋-轨道耦合显著的材料中的电子动力学。与通常使用简单模型来解释实验的传统研究不同，我们的目标是开发真正的预测性计算，这些计算不受经验参数的影响，可以广泛应用于新材料。通过准确计算电子与原子振动的相互作用和材料晶体结构中的缺陷，该项目将从微观上了解新技术尚未开发的材料，包括新型金属和含有重原子的超薄半导体。这项工作将产生在电子、可再生能源、光谱学、计算和量子技术方面取得突破性进展所需的知识和计算方法。这些努力对于建立美国在以新材料为基础的新兴技术方面的领导地位至关重要。该项目中产生的计算方法将是免费的、用户友好的和广泛使用的；用户将包括学术研究小组、国家实验室和行业。这个项目旨在为参与其中的高中、本科生和研究生提供一个丰富的机会。PI将通过参与性活动对高中生进行科学计算培训。研究团队将接待本科生，他们将通过学习尖端计算材料物理来为研究和开发课程做出贡献。该项目将有助于培养在物理学、计算机科学和材料科学的交叉点上具有独特跨学科背景的研究生。他们将有能力领导美国的计算物理和材料科学研究。技术总结这个职业奖项支持研究和教育，以发展对具有自旋-轨道耦合的材料中电荷载流子及其自旋的动力学的详细了解。该项目将发展新的理论和计算方法，以准确计算具有自旋-轨道耦合的材料中电子和自旋的散射、弛豫、输运和超快动力学的时间尺度和机制。虽然电荷和自旋动力学的计算通常是启发式的，但PI将发展基于密度泛函理论和相关方法的预测性第一原理计算，这些计算不受经验参数的限制，可以广泛应用于新材料。通过精确计算电子和自旋与晶格振动和晶体缺陷的相互作用，该项目将发展对新技术尚未开发潜力的材料的微观理解。研究小组将专注于一系列具有自旋-轨道耦合的材料，包括用于新型光电子器件的二维过渡金属二卤化物，用于高效太阳能电池的卤化铅钙钛矿，以及用于新基础物理的拓扑半导体和半金属。这些材料中复杂的原子结构突显了需要准确和广泛适用的方法来计算材料中的载流子和自旋动力学。该项目中产生的新方法和代码将包括在PERTURBO中，这是PI开发的一种软件，旨在促进对材料中电子和激发态动力学的理解。这里追求的第一原理方法可以广泛地应用于电子和基于自旋的设备，以及先进的超快电子和自旋光谱。这些努力对于建立美国在新兴电子、可再生能源、计算和量子技术方面的领导地位至关重要。该项目通过培训新一代高中生和本科生进行科学计算，将研究和教育融为一体。从事该项目的研究生将在物理学、计算机科学和材料科学的交叉点获得独特的跨学科背景。他们将有能力领导美国的计算物理和材料科学研究。

NONTECHNICAL SUMMARYThis CAREER award supports research and education in developing computational methodology for investigating and understanding in detail the motion of electrons in materials. The focus of the research is on a property of electrons called spin, which is analogous to the spinning rotation of a planet around its axis. In materials containing heavy atoms, such as bismuth or tungsten among others, the spin and spatial motions of electrons are coupled; this so-called spin-orbit coupling is at the center of recent breakthroughs in materials physics. The objective of the research is to develop accurate methodology for the calculation of the dynamics of electrons in materials where spin-orbit coupling is significant. In contrast to conventional studies, which typically employ simple models to interpret experiments, the goal is to develop truly predictive calculations that are free of empirical parameters and can be applied broadly to new materials. By accurately computing the interactions of electrons with atomic vibrations and defects in the crystal structure of the material, the project will develop a microscopic understanding of materials with yet untapped potential for new technology, including novel metals and ultrathin semiconductors containing heavy atoms. The work will generate knowledge and computational methods needed for breakthrough advances in electronics, renewable energy, spectroscopy, computing, and quantum technology. These efforts are critical for establishing a United States leadership in emerging technologies based on novel materials. The computational methods generated in the project will be freely available, user-friendly, and widely usable; users will include academic research groups, national laboratories, and the industry. This project aims to be an enriching opportunity for the high-school, undergraduate, and graduate students involved. The PI will train high-school students on scientific computing through engaging activities. The research team will host undergraduate students, who will contribute to research and develop their curricula by learning cutting-edge computational materials physics. The project will contribute to the development of graduate students with a unique interdisciplinary background at the intersection of physics, computer science, and materials science. They will be equipped to lead computational physics and materials science research in the United States. TECHNICAL SUMMARYThis CAREER award supports research and education in developing a detailed understanding of the dynamics of charge carriers and their spin in materials with spin-orbit coupling. The project will develop new theory and computational methods to accurately calculate the timescale and mechanisms of scattering, relaxation, transport, and ultrafast dynamics of electrons and spin in materials with spin-orbit coupling. While computations of charge and spin dynamics are typically heuristic, the PI will develop predictive first-principles calculations based on density functional theory and related methods that are free of empirical parameters and can be applied broadly to new materials. By accurately computing the interactions of electrons and spin with lattice vibrations and crystallographic defects, the project will develop a microscopic understanding of materials with yet untapped potential for new technology. The research team will focus on a range of materials with spin-orbit coupling, including two-dimensional transition-metal dichalcogenides for novel optoelectronic devices, lead-halide perovskites for efficient solar cells, and topological semiconductors and semimetals for new fundamentals physics. The complex atomic structure in these materials underscores the need for accurate and broadly applicable methods to compute carrier and spin dynamics in materials. The new methods and code generated in the project will be included in PERTURBO, a software developed by the PI to advance understanding of electron and excited-state dynamics in materials. The first-principles approach pursued here can be applied broadly to electronic and spin-based devices, as well as to advancing ultrafast electron and spin spectroscopies. These efforts are critical for establishing a United States leadership in emerging electronic, renewable energy, computing, and quantum technologies. The project integrates research and education by training a new generation of high-school and undergraduate students in scientific computing. The graduate students working on the project will acquire a unique interdisciplinary background at the intersection of physics, computer science, and materials science. They will be equipped to lead computational physics and materials science research in the United States.