CAREER: First-Principles Predictive Theory and Microscopic Understanding of Nonlinear Light-Matter Interactions towards Designer Nonlinear Optical Materials

职业：设计非线性光学材料的非线性光与物质相互作用的第一原理预测理论和微观理解

• 批准号: 1753054
• 负责人: Xiaofeng Qian
• 金额: $ 43.95万
• 依托单位: Texas A&M Engineering Experiment Station
• 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 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1753054&HistoricalAwards=false
• 关键词: CAREER; First; Principles; Predictive; Theory

NONTECHNICAL SUMMARYThe Division of Materials Research and the Office of Advanced Cyberinfrastructure contribute funds to this CAREER award. This award supports an integrated research and education effort on developing and applying computational methods for understanding how nonlinear optical materials respond to light. How nonlinear optical materials respond to light depends on the intensity of the light which leads to interesting phenomena that can be used in technological applications. For example, the dependence of the index of refraction on light intensity can cause a nonlinear optical material to function like a lens causing a light beam to narrow or collapse as it passes through the material. These materials have applications in, for example, noninvasive imaging for medicine, optoelectronic devices, and advanced sensitive quantum mechanical sensors. Understanding and accurate prediction of strong light-matter interaction at microscopic level would help enable the design of novel materials with tailored nonlinear optical properties for specific applications.The goal of this project is to develop and apply methods that starting from knowing the identity of the constituent atoms to predict how specific nonlinear optical materials will respond to light. Emphasis will be placed on novel two-dimensional materials and topological materials which can have metallic states with exotic properties that cover surfaces and edges of the material. This work will elucidate the fundamental role of symmetry, topology, surface/edge, and spin-orbit coupling in nonlinear light-matter interactions. The results obtained from this work will also help generate design principles for nonlinear optical materials and nanostructures. The methods and data acquired will be broadly disseminated to the scientific community, industry, and the general public through open-source distributions.To integrate outreach and education with the research, the PI will host and train high-school students from under-represented groups and secondary school teachers in scientific computing and simulations during summers. The PI will also integrate the research into undergraduate and graduate curricula, provide multidisciplinary training to undergraduate and graduate students, disseminate computational tools in computational materials science summer schools, and promote women in materials science and engineering through seminar series. The graduate students working on this project will acquire an interdisciplinary background in physics, materials science, and high-performance computing. The computer codes and data generated will be shared with the public to benefit the education and outreach in the community. TECHNICAL SUMMARYThe Division of Materials Research and the Office of Advanced Cyberinfrastructure contribute funds to this CAREER award. This award supports an integrated research and education effort on developing and applying predictive first-principles methods for understanding nonlinear optical responses of materials. Materials and nanostructures with tailored nonlinear optical properties are not only important for understanding, probing, and ultimately controlling light-matter interaction at the nanoscale, but highly desirable for many applications such as ultrafast nonlinear optics, biosensing, all-optical transistor and computer, and optical quantum teleportation, communication, and computing. Recently, giant nonlinear optical processes such as second and third harmonic generation were discovered in two-dimensional crystals and topological materials, which challenges the current understanding and requires fundamental investigation at the microscopic level. The goal of this project is to advance fundamental understanding and theoretical prediction of nonlinear light-matter interaction in materials. The research will focus on developing and applying first-principles density-functional-based methods and approaches to investigate and eventually predict second and third order nonlinear optical responses of materials. Spin-orbit coupling, crystalline symmetry, causality, electron-hole interaction, quasiparticle energy, and quasiparticle lifetime due to carrier-carrier and carrier-phonon interactions will be included in this first-principles theoretical framework. Particular emphasis will be placed on elucidating the role of symmetry, electronic topology, surface/edge, and spin-orbit coupling in two-dimensional materials and topological materials. The results obtained will generate new knowledge of nonlinear optical processes and contribute materials design principles for control of light-matter interactions.To integrate outreach and education with the research, the PI will host and train high-school students from under-represented groups and secondary school teachers in scientific computing and simulations during summers to motivate the aspiration and curiosity of the students in science and engineering. The PI will also integrate the research into undergraduate and graduate curricula, provide multidisciplinary training to undergraduate and graduate students, disseminate the developed computational tools in computational materials science summer schools, and promote women in materials science and engineering through seminar series. The graduate students working on this project will acquire a solid interdisciplinary background in physics, materials science, and high-performance computing. In addition, the computational methods, codes, and data generated from this project will be broadly disseminated to the scientific community, the industry, and the general public through open-source distributions with the intent to benefit the broader research, education, and outreach in the community.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.

非技术总结材料研究部和高级网络基础设施办公室为该职业奖贡献了资金。该奖项支持一项综合的研究和教育工作，以开发和应用计算方法，以了解非线性光学材料对光线的反应。非线性光学材料对光的反应如何取决于光的强度，这导致了可以在技术应用中使用的有趣现象。例如，折射指数对光强度的依赖性会导致非线性光学材料像镜头一样起作用，从而导致光束在穿过材料时狭窄或塌陷。这些材料在医学，光电设备和高级敏感量子机械传感器中的无创成像中具有应用。在微观水平上了解和准确预测强烈的光结合的相互作用将有助于实现针对特定应用的量身定制的非线性光学特性的新型材料的设计。该项目的目标是开发和应用方法，从了解组成原子的身份开始，以预测特定的非线性光学材料对光线有何响应。 重点将放在新颖的二维材料和拓扑材料上，这些材料和拓扑材料具有具有外在特性的金属状态，覆盖了材料的表面和边缘。这项工作将阐明非线性光 - 物质相互作用中对称性，拓扑，表面/边缘和自旋轨道耦合的基本作用。从这项工作中获得的结果还将有助于生成非线性光学材料和纳米结构的设计原理。所采用的方法和数据将通过开源分布广泛地传播到科学界，行业和公众。为了将外展和教育与研究整合，PI将在夏季的科学计算和模拟中托管和培训来自代表性不足的小组和中学教师的高中生。 PI还将将研究整合到本科和研究生课程中，为本科生和研究生提供多学科培训，在计算材料暑期学校中传播计算工具，并通过研讨会系列促进材料科学和工程女性。从事该项目的研究生将获得物理，材料科学和高性能计算的跨学科背景。生成的计算机代码和数据将与公众共享，以使社区中的教育和宣传受益。技术总结材料研究部和高级网络基础设施办公室为该职业奖贡献了资金。该奖项支持综合研究和教育工作，用于开发和应用预测性的第一原理方法，以了解材料的非线性光学响应。具有量身定制的非线性光学特性的材料和纳米结构不仅对于纳米级的理解，探测和最终控制光结合的相互作用都很重要，而且对于许多应用，例如超级非线性光学，生物传感，全光跨性和计算机和计算机，以及光学量子量子传递，通信和计算机。最近，在二维晶体和拓扑材料中发现了巨大的非线性光学过程，例如第二和第三次谐波产生，这挑战了当前的理解，并需要在微观水平上进行基本研究。该项目的目的是提高对材料中非线性光 - 物质相互作用的基本理解和理论预测。该研究将着重于开发和应用基于第一原理的基于密度功能的方法和方法，以调查并最终预测材料的二阶和三阶非线性光学响应。自旋轨道耦合，晶体对称性，因果关系，电子孔相互作用，准粒子能量以及由于载体 - 载体和载体 - phonon相互作用而导致的载体寿命，将包括在这个第一原则的理论框架中。特别强调将阐明在二维材料和拓扑材料中的对称性，电子拓扑，表面/边缘和自旋轨道耦合的作用。获得的结果将产生有关非线性光学过程的新知识，并为控制光结合互动的控制材料设计原理。为了将外展和教育与研究整合在一起，PI将主持和培训来自代表性不足的团体和中学教师的高中生，以及在夏季进行科学计算和模拟的中学教师，以激励科学和演奏学生的志向和库里斯特学生。 PI还将将研究纳入本科和研究生课程，为本科生和研究生提供多学科培训，在计算材料科学暑期学校中传播开发的计算工具，并通过研讨会系列在材料科学和工程领域促进女性。从事该项目的研究生将获得物理，材料科学和高性能计算的稳固跨学科背景。此外，该项目产生的计算方法，代码和数据将通过开放式分布广泛地传播给科学界，行业和公众，以使社区中的更广泛的研究，教育和外向有益于该奖项，该奖项反映了NSF的法定任务，并通过评估了基金会的智力效果，并通过评估了基金会的范围和广泛的范围。

项目成果

Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti4MnBi2

• DOI: 10.1103/physrevb.102.014406
• 发表时间: 2020
• 期刊: Physical review. B
• 作者: Pandey A;Miao P;Klemm M;He H;Wang H;Qian X;Lynn JW;Aronson MC
• 通讯作者: Aronson MC

Light-Induced Activation of Forbidden Exciton Transition in Strongly Confined Perovskite Quantum Dots

• DOI: 10.1021/acsnano.8b06649
• 发表时间: 2018-12-01
• 期刊: ACS NANO
• 影响因子: 17.1
• 作者: Rossi, Daniel;Wang, Hua;Son, Dong Hee
• 通讯作者: Son, Dong Hee

Interfacial Superconductivity Achieved in Parent AEFe 2 As 2 (AE = Ca, Sr, Ba) by a Simple and Realistic Annealing Route

通过简单而现实的退火路线在母体 AEFe 2 As 2 (AE = Ca, Sr, Ba) 中实现界面超导

• DOI: 10.1021/acs.nanolett.0c04995
• 发表时间: 2021
• 期刊: Nano Letters
• 影响因子: 10.8
• 作者: Huyan, Shuyuan;Lyu, Yanfeng;Wang, Hua;Deng, Liangzi;Wu, Zheng;Lv, Bing;Zhao, Kui;Tian, Fei;Gao, Guanhui;Liu, Rui-Zhe
• 通讯作者: Liu, Rui-Zhe

Berry curvature memory through electrically driven stacking transitions

• DOI: 10.1038/s41567-020-0947-0
• 发表时间: 2020-06-29
• 期刊: NATURE PHYSICS
• 影响因子: 19.6
• 作者: Xiao, Jun;Wang, Ying;Lindenberg, Aaron M.
• 通讯作者: Lindenberg, Aaron M.

Generalized Wilson loop method for nonlinear light-matter interaction

• DOI: 10.1038/s41535-022-00472-4
• 发表时间: 2022-06
• 期刊: npj Quantum Materials
• 影响因子: 5.7
• 作者: Hua Wang;Xiuyu Tang;Haowei Xu;Ju Li;Xiaofeng Qian