中文摘要：

采用广义梯度近似加优化的贝克一琼森势作为交换关联势进行第一性原理计算，研究闪锌矿结构YB化合物的电子结构和半金属性。结果表明闪锌矿结构YB是一个典型的半金属铁磁体，其半金属隙为2．7meV，体系的总磁矩为每分子2．00μB。体系的总磁矩主要源于B原子的P轨道电子，B原子的P轨道电子和Y原子的d轨道电子杂化是形成半金属性质的主要原因。稳定的铁磁相、晶格常数压缩稳定性以及负的结合能，都预示着闪锌矿结构YB是具有潜在应用前景的半金属铁磁体。

英文摘要：

The first-principle calculation with the generalized gradient approximation plus the modified Becke-Johnson potential was applied to study the electronic structure and half-metallicity of hypothetical zinc blende YB. Obtained calculations reveal that the zinc hlende YB is a typical half-metallic compound. The half metallic gap is 2. 7 meV,and magnetic moment is 2. 00ttB per molecule. Magnetic moments mainly come from the p orbital of B atom, where p-d orbital hybridization mechanism plays a dominating role in the formation of half-metallicity. The stable ferromagnetic ground state, the robust half-metallicity with respect to the lattice con- stant compression, and negative cohesive energy indicate zinc blende YB would be a promising half metallic ferromagnet.