宽禁带材料d0铁磁性问题是近年来亟待解决的基础科学问题，从诸多方面讲氧化镁都是研究此类问题的明星材料。本项目结合第一性原理和分子动力学方法，围绕低维氧化镁d0铁磁性起源、特征、微观机理等科学问题展开研究。研究内容包括：表面属性和表面效应对薄膜结构氧化镁的d0铁磁性影响及其内在物理机制；尺寸效应、边缘修饰和复合缺陷对纳米片带结构氧化镁的d0铁磁性影响及其内在物理机制；表面效应、尺寸效应和缺陷浓度对纳米颗粒氧化镁的d0铁磁性形成影响及其内在物理机制。通过本项目的研究，可较好澄清低维材料本身结构对其d0铁磁性形成的作用及其微观机理，并且可从理论上探明薄膜结构、纳米片带结构和纳米颗粒结构的氧化镁d0铁磁性特征。进而一方面可进一步推进对d0铁磁性的理解，另一方面可为低维MgO材料在自旋基电子器件领域的应用提供理论指导，对促进凝聚态物理学和材料学领域的交叉发展也有较大的科学意义。

The d0 ferromagnetism of wide bandgap materials is a basic scientific problem to be solved urgently in recent years. In many aspects, MgO material is one of the most attractive model materials for investigating the d0 ferromagnetism. In this project, we combine first principles with molecular dynamics methods to study the origin, characteristics and mechanism of d0 ferromagnetism of MgO in low-dimensional. The research contents include: the effects of surface properties and surface effects on the d0 ferromagnetism of MgO films and its corresponding magnetic coupling mechanism; the effects of size effect and edge modification as well as composite defect configurations on the d0 ferromagnetism of MgO nanoribbons and its corresponding magnetic coupling mechanism; the effects of suface effects and size effect as well as defect concentration on the d0 ferromagnetism of MgO nanoparticles and its corresponding magnetic coupling mechanism. Through above studies, the role of the structure of low-dimensional materials on the d0 ferromagnetism and its mechanism can be well answered, and the d0 ferromagnetism of MgO films, MgO nanoribbons and MgO nanoparticles can be theoretical exploration. In one hand, these studies can further promote the deep understanding of d0 ferromagnetism. On the other hand, these studies can provide theoretical guidance of MgO in the application of spin-based electronic devices. Furthermore, these studies have important scientific significance in the cross development of condensed matter physics and material science.