Hidden X: Using spatial and magnetic symmetries to guide first principles search of compounds with hidden quantum properties X

隐藏的 X：利用空间和磁对称性来指导具有隐藏量子特性 X 的化合物的第一性原理搜索

• 批准号: 2113922
• 负责人: Alex Zunger
• 金额: $ 39万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2113922&HistoricalAwards=false
• 关键词: Hidden; Using; spatial; magnetic; symmetries

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education aimed at discovering new materials with novel electronic and magnetic properties. The validation of abstract physical theories and the development of practical novel technologies both depend on the identification of critical materials that harbor specific properties enabling such applications. The discovery of such special materials has proceeded historically either by lucky accidents, or by time-intensive Edisonian empirical or computational search of many examples. Yet, many unique physical effects are fundamentally enabled not just by specific materials constants, but also by critical symmetry conditions pertaining to the pattern of atomic geometries or arrangement of electronic spins. Textbook symmetry rules, on the other hand, often overlook pertinent possibilities. In this project, the PI will search for “Hidden Effects X”, which refers to the general conditions where some effect X is possible even when the nominal symmetry would apparently disallow it. For example, electronic states with the same momentum but opposite spins can have slightly different energies typically in crystalline materials without inversion symmetry and/or when the material contains heavy elements. In this project, the PI will search for materials in which this slight energy splitting for electrons of different spins occurs under the unexcepted circumstances when the crystal has global inversion symmetry, or when the material contains only light elements, or when the global lattice symmetry conceals the lower local symmetry. A few of such ‘breaking of the textbook rules’ have recently been validated experimentally. This research is expected to reveal and validate many more such possibilities in real materials. The subject matter of this research is instrumental for educating and training students and postdocs to lead the transformation to a durable, vibrant, and fundamental research community that cuts across disciplinary boundaries and creates new ways for materials science and engineering to bring benefits to society. In particular, this award will support the education and training of a postdoctoral research associate in the areas of fundamental condensed matter physics and materials theory. The PI will work with the Center for the Integration of Research, Teaching, and Learning at his institution to encourage postdoctoral researchers to be involved in college-level teaching, preparing them for future STEM faculty positions.TECHNICAL SUMMARYThis award supports theoretical and computational research and education aimed at discovering new materials with novel electronic and magnetic properties. In particular, the PI will search for “Hidden Effects X”, which refers to the general conditions where effect X exists even when the nominal global crystalline symmetry would apparently disallow it, or that the enabling symmetry is an easily overlooked local symmetry. This project will focus on three such Hidden X categories, where the enabling symmetries are (i) local real-space site symmetries that enable the Rashba and Dresselhaus spin splitting effects even in globally centrosymmetric compounds, or (ii) unusual spin texture patterns, which are unexpected on the basis of the space group symmetry of the compound, as they are determined by the (lower) symmetry of the specific wavevector, or (iii) magnetic symmetry, which gives rise to a Rashba-like momentum dependent spin splitting in certain antiferromagnets, except that unlike the Rashba effect this can happen even without relativistic physics – such as in the absence of spin-orbit coupling. In addition, the PI will work to formulate theoretically the symmetry conditions enabling the coexistence of different effects in the same compound, such as ferroelectricity and Rashba effect; or Rashba effect and topological insulation. For these Hidden X categories, the PI will (a) determine theoretically the pertinent enabling unexpected symmetries, (b) use them as material selection filters to identify specific compound realizations of such effects, to the benefit of future experiments, and (c) calculate the relevant electronic structure of prototype materials via the Density Functional Theory. This award also supports the education and training of a postdoctoral research associate in the areas of fundamental condensed matter physics and materials theory. The PI will work with the Center for the Integration of Research, Teaching, and Learning at his institution to encourage postdoctoral researchers to be involved in college-level teaching, preparing them for future STEM faculty positions.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.

该奖项支持旨在发现具有新颖电子和磁性的新材料的理论和计算研究和教育。抽象物理理论的验证和实用新技术的开发都取决于关键材料的识别，这些材料具有实现此类应用的特定特性。这种特殊材料的发现在历史上要么是幸运的偶然，要么是时间密集的爱迪生经验或计算搜索的许多例子。然而，许多独特的物理效应从根本上不仅是由特定的材料常数实现的，而且还由与原子几何形状或电子自旋排列有关的临界对称条件实现的。另一方面，教科书上的对称规则常常忽略了相关的可能性。在这个项目中，PI将搜索“隐藏效应X”，这是指即使名义对称性显然不允许某些效应X也可能存在的一般条件。例如，具有相同动量但相反自旋的电子态可能具有略微不同的能量，通常在没有反转对称性的晶体材料中和/或当材料包含重元素时。在这个项目中，PI将寻找这样的材料，其中不同自旋的电子的这种轻微的能量分裂发生在晶体具有全局反转对称性时，或者当材料仅包含轻元素时，或者当全局晶格对称性隐藏了较低的局部对称性时，这些情况都是意料之中的。一些这样的“打破教科书规则”最近已经被实验证实。这项研究有望在真实的材料中揭示和验证更多这样的可能性。 这项研究的主题有助于教育和培训学生和博士后，引导他们转变为一个持久，充满活力和基础的研究社区，跨越学科界限，为材料科学和工程创造新的方式，为社会带来好处。特别是，该奖项将支持基础凝聚态物理和材料理论领域的博士后研究助理的教育和培训。PI将与其所在机构的研究、教学和学习一体化中心合作，鼓励博士后研究人员参与大学水平的教学，为未来的STEM教师职位做好准备。技术概述该奖项支持旨在发现具有新颖电子和磁性的新材料的理论和计算研究和教育。特别是，PI将搜索“隐藏效应X”，这是指即使名义上的全局晶体对称性显然不允许X效应存在的一般条件，或者使能对称性是容易被忽视的局部对称性。这个项目将集中在三个这样的隐藏X类别，其中使对称性是（i）局部真实空间位置对称性，即使在全局中心对称的化合物中也能实现Rashba和Dresselhaus自旋分裂效应，或者（ii）不寻常的自旋纹理模式，这是基于化合物的空间群对称性而意外的，因为它们是由特定波矢量的（较低）对称性决定的，或者（iii）磁对称性，它在某些反铁磁体中产生类似于拉什巴的动量依赖自旋分裂，除了与拉什巴效应不同，即使没有相对论物理学，例如在没有自旋轨道耦合的情况下，这种情况也会发生。此外，PI还将从理论上阐述使同一化合物中不同效应共存的对称性条件，例如铁电性和Rashba效应;或Rashba效应和拓扑绝缘。对于这些隐藏X类别，PI将（a）从理论上确定相关的意外对称性，（B）将其用作材料选择过滤器，以识别此类效应的特定化合物实现，以利于未来的实验，以及（c）通过密度泛函理论计算原型材料的相关电子结构。该奖项还支持基础凝聚态物理和材料理论领域的博士后研究助理的教育和培训。PI将与其所在机构的研究、教学和学习一体化中心合作，鼓励博士后研究人员参与大学水平的教学，为未来的STEM教师职位做好准备。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力审查标准进行评估，被认为值得支持。

项目成果

Dependence of band gaps in d -electron perovskite oxides on magnetism

d电子钙钛矿氧化物中带隙对磁性的依赖性

• DOI: 10.1103/physrevb.105.165111
• 发表时间: 2022
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Varignon, Julien;Malyi, Oleksandr I.;Zunger, Alex
• 通讯作者: Zunger, Alex

Density functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures

有限温度下反铁磁和顺磁相中自旋、晶格和自旋晶格动力学的密度泛函描述

• DOI: 10.1103/physrevb.106.134406
• 发表时间: 2022
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Gambino, Davide;Malyi, Oleksandr I.;Wang, Zhi;Alling, Björn;Zunger, Alex
• 通讯作者: Zunger, Alex