项目名称: 原子层厚度的二维过渡金属化合物材料的理论设计
项目编号: No.11474165
项目类型: 面上项目
立项/批准年度: 2015
项目学科: 数理科学和化学
项目作者: 吴芳
作者单位: 南京林业大学
项目金额: 80万元
中文摘要: 原子层厚度的二维材料具有很多新颖的物理性质, 具有广泛的应用前景。但是本征的此类材料基本都不具有有序磁性,从而限制了其在自旋电子器件等方面的应用。因此如何制备具有室温磁性的二维材料就成为了一个非常重要的基础科学问题。本项目将采用第一性原理和分子动力学的方法,研究过渡金属化合物形成原子层厚度的二维结构以及实现室温磁性的可能性途径,主要内容包括:1)通过研究具有室温磁性的过渡金属化合物块体材料向原子层厚度的二维材料转化的可能性及途径,分析其转化的物理机制,预言其实验实现的可行路线;2)研究不同成分的原子层厚度的二维材料的磁性结构和电子结构,分析维度变化对其磁、电等性质的影响,揭示其变化的物理机制;3)探讨外界条件(如门电压)对其磁性的调控,预言调制室温磁性的可行路径。通过本项目的研究,力争为实验上制备原子层厚度的室温二维磁性材料提供理论指导和可行方法。
中文关键词: 二维结构;第一性原理计算;磁性材料;过渡金属化合物
英文摘要: The novel properties of two-dimensional atomic crystals have promised the great potential in future applications. However, the lack of ordered spin structures in two-dimensional atomic crystals has blocked its applications in spintronics. Therefore, one of the most important topics is how to fabricate two-dimensional atomic crystals with high-temperature ordered spin structures. In this proposal, based on first-principles calculations and molecular dynamics, we will study the possiblity of atomic two-dimensional transition-metal (TM) compounds with ordered spin structures through addressing the following issues: 1) Through theoretical simulations, we study the possibility of getting atomic two-dimensional transition-metal (TM) compounds from the bulk structures, and explored the intrinsic mechanics response for the structural transition. 2) By studying the magnetic and electronci properties of the atomic two-dimensional TM compounds, we explore the quantum confinement effect on the magnetism, and select the potential high-temperature magnetic materials. 3) Based on the above results, we will investigate the possible ways to tune the magnetism of the atomic two-dimensional TM compounds, such as gate voltage . Through our studies, we will provide some theoretical insights for the further experimental research.
英文关键词: Two-dimensional structure;First-principles calculation;Magnetic material;Transition-metal compound