Mn掺杂闪锌矿半导体ZnO的半金属铁磁性和光学性质

Half-Metallic Ferromagnetism and Optical Properties of Mn-Doped Zinc-Blende ZnO

采用密度泛函理论(DFT)和平面波赝势(PWPP)方法,研究了Mn掺杂闪锌矿半导体ZnO的电子结构、磁性质和光学性质.自旋极化的态密度和磁矩显示Mn掺杂闪锌矿ZnO是一个半金属铁磁体,其在自旋电子学材料中有一定的应用.利用Kramers-Kronig色散关系,对Mn掺杂闪锌矿ZnO的介电函数和折射率进行了研究,根据计算的电子结构和光学性质的内在联系,解释了Mn掺杂闪锌矿ZnO的光学性质的微观机理.

The electronic structure,magnetism and optical properties of Mn-doped zinc-blende semiconductor ZnO are studied by the plane wave pseudopotential method based on the density functional theory.The spin-polarized density of states and magnetic moment reveal that Mn-doped semiconductor ZnO is a half-metallic ferromagnet,and therefore it should be useful in semiconductor spintronics.The dielectric functions and refractive index are calculated based on Kramers-Kronig relations; at the same time,using the relationships between electronic structure and optical properties,we explain the micromechanism of the optical properties for Mn-doped zinc-blende ZnO.