Doping of correlated oxides: Electronic structure and electron-lattice effects

相关氧化物的掺杂：电子结构和电子晶格效应

• 批准号: 175306250
• 负责人: Professor Dr. Ralph Claessen
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/175306250?language=en
• 关键词: Doping; correlated; oxides; Electronic; structure

Strongly correlated systems hold the promise to provide the basis for devices in which not only charge but also spin and orbital degrees of freedom can be controlled. The realistic description of many-body effects is, however, still one of the grand-challenges of modern condensedmatter physics: The combination of ab-initio methods based on density-functional theory and the many-body dynamical mean-field theory (the LDA+DMFT method) has in principle the ability of describing strongly correlated materials. In practice, calculations are limited to simple models with few orbitals and an approximate local Coulomb vertex. The work proposed in this project will take crucial steps towards the accurate and effective simulation of the properties of strongly correlated materials: (i) optimization of the construction of realistic Hamiltonians (many-body basis set and screened Coulomb vertex); (ii) development of a general (massively parallel) LDA+DMFT framework with multiple quantum Monte Carlo solvers to deal with complex many-body Hamiltonians, including the realistic description of multiplet effects; (iii) systematic study of series of representative materials (transition-metal oxides and organics), with the ultimate goal of establishing a standard set of benchmark correlated systems.

强相关系统有望为不仅可以控制电荷，而且可以控制自旋和轨道自由度的设备提供基础。然而，多体效应的现实描述仍然是现代凝聚态物理学的重大挑战之一：基于密度泛函理论的ab-initio方法与多体动力平均场理论（LDA+DMFT方法）的结合，原则上具有描述强相关物质的能力。实际上，计算仅限于具有少量轨道和近似局部库仑顶点的简单模型。本项目提出的工作将朝着准确有效地模拟强相关材料的性质迈出关键的一步：(i)优化现实哈密顿量（多体基集和筛选库仑顶点）的构建；（ii）开发一个通用的（大规模并行的）LDA+DMFT框架，使用多个量子蒙特卡罗解算器来处理复杂的多体哈密顿量，包括对多重效应的现实描述；（iii）系统研究一系列具有代表性的材料（过渡金属氧化物和有机物），最终建立一套标准的基准相关体系。