闪锌矿结构YB的半金属性的第一性原理研究

First-principle Research of the Half-metallicity of Zinc Blende YB

采用广义梯度近似加优化的贝克-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。

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 blende YB is a typical half-metallic compound.The half metallic gap is 2.7 meV,and magnetic moment is 2.00μB 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 constant compression,and negative cohesive energy indicate zinc blende YB would be a promising half metallic ferromagnet.