Magnetism and band gap narrowing in Cu-doped ZnO
Magnetism and band gap narrowing in Cu-doped ZnO
复制标题
DOI：
10.1063/1.3112603
复制
发表时间：
2009-04-06
影响因子：
4
通讯作者：
Ahuja, R.
中科院分区：
文献类型：
--
作者：
Ferhat, M.;Zaoui, A.;Ahuja, R.
基于密度泛函理论的第一性原理计算研究了掺杂 6.25%、12.5% 和 18.75% Cu 的 ZnO 的磁、电子和光学性质。发现铜掺杂剂是自旋极化的，并且在成分为 6.25% 时发现铜的净磁矩为 0.57 mu(B)。计算证实了 ZnO 的带隙明显减小，与最近的实验结果一致。部分态密度分析表明，ZnO 的铁磁性和带隙变窄主要是由于 O 和 Cu 的强烈 p-d 混合所致。
First-principles calculations based on density functional theory are performed to study the magnetic, electronic, and optical properties of ZnO doped with 6.25%, 12.5%, and 18.75% of Cu. The Cu dopants are found spin polarized, and a net magnetic moment of 0.57 mu(B) is found for Cu at a composition of 6.25%. The calculations confirm an appreciable band gap reduction in ZnO in agreement with recent experimental results. The analysis of the partial density of states reveals that ferromagnetism and narrowing of ZnO band gap are due principally to the strong p-d mixing of O and Cu.