Computational Study of Transition Metal Phosphate Materials

该奖项支持晶体过渡金属磷酸盐材料（如LiFePO4和相关材料）的计算和理论研究和教育。这些材料显示出广泛的有趣的物理和化学性质，这些性质尚未得到很好的理解。除了具有基本的科学价值外，这些材料在二次电池和催化剂方面也具有潜在的技术价值。PI计划对这些材料的结构、磁性和电子特性进行系统的计算研究。部分目的是了解如何控制这些材料的结构、磁性和电流承载特性。PI将开发可靠的第一性原理计算工具，目的是准确计算窄d波段材料的性质。这将涉及开发超越标准密度泛函理论的方法和分析电子相关性的新方法的技术。将开发模型，以了解热性质，如晶格振动，相变和离子扩散。这个适度的奖励支持两个学生在电子结构理论领域的研究生水平的教育。该奖项支持晶体过渡金属磷酸盐材料（如LiFePO4和相关材料）的计算和理论研究和教育。这些材料显示出广泛的有趣的物理和化学性质，这些性质尚未得到很好的理解。除了具有基本的科学价值外，这些材料在二次电池和催化剂方面也具有潜在的技术价值。PI计划对这些材料的结构、磁性和电子特性进行系统的计算研究。部分目的是了解如何控制这些材料的结构、磁性和电流承载特性。PI的目标是开发新的计算方法，这些方法将需要精确地模拟材料，其中来自原子d轨道的电子在决定材料性质方面起着重要作用。这类材料表现出广泛的有趣性质，这些性质往往被证明是难以理解的，甚至更难以可靠地预测。除了发现新的基础物理之外，这项探索还可能有助于指导新技术新材料的发现。这个适度的奖励支持两个学生在电子结构理论领域的研究生水平的教育。＊＊＊

This award supports computational and theoretical research and education focused on crystalline transition metal phosphate materials, such as LiFePO4 and related materials. These materials display a wide range of interesting physical and chemical properties that are not well understood. In addition to being of fundamental scientific interest, these materials are also of technological interest with potential use in secondary batteries and as catalysts. The PI plans a systematic computational study of the structural, magnetic and electronic properties of these materials. The aim, in part, is to understand how to control the structural, magnetic, and electric current carrying properties of these materials. The PI will develop reliable first-principles computational tools with an aim to accurately calculate properties of narrow d-band materials. This will involve developing techniques beyond standard density-functional-theory-based methods and new methods for analyzing electronic correlations. Models will be developed in order to understand thermal properties, such as lattice vibrations, phase transformations, and ionic diffusion. This modest award supports graduate level education in the area of electronic structure theory for two students. %%%This award supports computational and theoretical research and education focused on crystalline transition metal phosphate materials, such as LiFePO4 and related materials. These materials display a wide range of interesting physical and chemical properties that are not well understood. In addition to being of fundamental scientific interest, these materials are also of technological interest with potential use in secondary batteries and as catalysts. The PI plans a systematic computational study of the structural, magnetic and electronic properties of these materials. The aim, in part, is to understand how to control the structural, magnetic, and electric current carrying properties of these materials. The PI aims to develop new computational methods that will be needed to accurately simulate materials in which electrons derived from atomic d-orbitals play an important role in determining materials properties. Such materials display a wide range of interesting properties that have often proven difficult to understand and even more difficult to reliably predict. Apart from discovering new fundamental physics, this quest may also help guide the discovery of new materials for new technologies. This modest award supports graduate level education in the area of electronic structure theory for two students. ***