为了解决磁信息存储中面临的一个由热稳定性、信息写入和信号质量组成的三角困境，设计出具有小尺寸、大磁各向异性能且磁性可以受外加电场调控的存储材料是目前需要解决的关键科学问题。本项目拟采用遗传算法和第一性原理对二元合金团簇/MgO(001)/Ag(001)异质结展开系统而深入的研究，探寻复合体系的结构和磁性随团簇尺寸、元素组分、配比以及Ag层数的变化规律，分析复合体系内团簇与表面以及界面之间的复杂相互作用，探讨外加电场对复合体系的结构和磁性质的调控，深层次理解复合体系内局域电子之间以及局域电子与离域电子之间的耦合机制，揭示影响磁各向异性能的物理根源以及调控磁性的途径和规律。本项目的顺利实施与成功将从理论上为设计高密度的磁记录材料提供新思路和新途径。

To solve the triangle dilemma consisted of thermal stability, information written and signal quality, it is a key scientific issue to design the magnetic storage materials with small size, large magnetic anisotropy energy and facilely manipulated magnetic properties by electric field. In this project, we will investigate the heterojunction of binary alloy clusters/MgO(001)/Ag(001) using genetic algorithm and first principles calculation. We will search for the variations of structures and magnetic properties of the complex system with the changes of cluster sizes, components, proportions, and the number of Ag layers. We will analyze the complicated interaction between cluster and surface, and between the interfaces, meanwhile, we will also discuss the response of the structure and magnetic property of complex system under external electric field, revealing the physical essence of the impact factors for magnetic anisotropy energy. Methods and rules regulating the magnetic properties of clusters will also be discussed, to understand deeply coupling mechanism of spin-orbit and spin-spin including the homogeneous atoms and heterogeneous atoms. The successful implementation of the project will theoretically provide new ideas and new ways in high-density magnetic storage.