Mn掺杂闪锌矿半导体ZnO的半金属铁磁性和光学性质

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 陈志远 CHEN Zhiyuan1 1 2 first-author 张静 ZHANG Jing3 3 陈志权 CHEN ZhiQuan2 2 咸宁学院电子与信息工程学院 咸宁学院电子与信息工程学院 School of Electronic and Information Engineering,Xianning University School of Electronic and Information Engineering,Xianning University 武汉大学物理科学与技术学院 武汉大学物理科学与技术学院 School of Physics and Technology,Wuhan University School of Physics and Technology,Wuhan University 华北水利水电学院数学与信息科学学院 华北水利水电学院数学与信息科学学院 School of Mathematics and Information Science,North China University of Water Resources and Electric Power School of Mathematics and Information Science,North China University of Water Resources and Electric Power 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. 半金属铁磁体 密度泛函理论 电子结构 光学性质 half-metallic ferromagnet density functional theory（DFT） electronic structure optical properties 10.14188/j.1671-8836.2010.04.009 O482 国家自然科学基金资助项目（50872038）;咸宁学院重点基金资助项目（KY09041） 2010-04-01 2021-04-01 4 56