中文摘要：

通过第一性原理计算，系统地研究了Mn／GaAs（001）表面的各种再构和相应的局域电子态密度分布，以及表面上Mn的磁矩与各种再构间的对应关系，结果发现，Mn的行为类似电荷施主，将向GaAs表面提供电子，数量依表面的需求而定；直接与Mn的磁矩相联系的d轨道，既可以向GaAs表面施予电子，以弥补Mn的s电子的不足，又可以吸纳因GaAs表面饱和而富余的。电子．这些概念可有效地简化对金属引起的半导体表面再构的理论描述。

英文摘要：

First principles calculations have been used to study the various surface reconstructions, local density of states of surface atoms, and the local magnetic moments of the Mn constituents in Mn/GaAs（001） surface. It is found that the Mn atoms will act as donors and donate as many electrons as required by the GaAs surface. The local magnetic moment of Mn being an important factor in surface magnetic properties can be deduced directly from the reconstruction by electron counting.