G. Zhi, Chenchao Xu, Xueqin Zhao, Jinou Dong, Shengli Guo, H. Man, C. Ding, L. Fu, Yilun Gu, Lingfeng Xie, Xun Pan, Chao Cao, F. Ning
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引用次数: 0
Abstract
We perform systematic first-principles calculations on the electronic structure of n-type magnetic semiconductor Ba(Zn1-xCox)2As2 with the facilitation of HSE06 hybrid functional. Supercells are used to consider the doping of Co atoms, and the first-principles band structures are unfolded for clarity. Based on the calculation results, magnetic states is preferred by individual Co atoms doped in Ba(Zn1-xCox)2As2 at diluted limit, and carriers are originated mainly from situations where only one Co atom exists in the nearest neighbor Zn sites out of certain doped Co atoms. The origination of carriers can be explained by the density of states and the unfolded band structure, where it is found that the scattering effects from single Co atom is small but quite large when more Co atoms are located at adjacent Zn sites. The large scattering effects of two adjacent Co atoms will alter the band structures near the Fermi-level. Carriers in Ba(Zn1-xCox)2As2 mainly originate from the As-4p orbitals, with partial contributions from the Co-3d orbitals. Our work provides new insights into the origin of the n-type carriers in magnetic semiconductors and will inspire the development of new magnetic semiconducting systems.
我们利用 HSE06 混合函数对 n 型磁性半导体 Ba(Zn1-xCox)2As2 的电子结构进行了系统的第一性原理计算。超级单元用于考虑 Co 原子的掺杂,第一原理能带结构被展开以求清晰。根据计算结果,Ba(Zn1-xCox)2As2 中掺杂的单个 Co 原子在稀释极限时更倾向于磁态,而载流子主要来源于某些掺杂的 Co 原子中只有一个 Co 原子存在于近邻 Zn 位点的情况。载流子的产生可以用态密度和展开带结构来解释,其中发现单个 Co 原子的散射效应很小,但当更多的 Co 原子位于相邻的 Zn 位点时,散射效应则相当大。相邻两个 Co 原子的巨大散射效应将改变费米级附近的能带结构。Ba(Zn1-xCox)2As2 中的载流子主要来自 As-4p 轨道,部分来自 Co-3d 轨道。我们的研究为了解磁性半导体中 n 型载流子的来源提供了新的视角,并将为开发新型磁性半导体系统带来启发。