First-principles prediction of the magnetism of 4f rare-earth-metal-doped wurtzite zinc oxide

来源 :Journal of Rare Earths | 被引量 : 0次 | 上传用户:tftaofeng
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth(RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb) atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave(FP-LAPW) method as implemented in the Wien2 k code. In this approach the generalized gradient approximation(GGA) was used for the exchange-correlation(XC) potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625% for most of the studied elements, with 100% spin polarization at the Fermi level(EF). The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough(far configuration) for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state. Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth (RE = La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb) polarized density functional theory based on the full-potential linear augmented plane wave (FP-LAPW) method as implemented in Wien2 k code. In this approach the generalized gradient approximation (GGA) was used for the exchange-correlation (XC) potential. The results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Furthermore, the studied DMSs compounds retained half metallicity at dopant concentration x = 0.625% for most of the studied elements, with 100% spin polarization at the Fermi level (EF). The total magnetic moments of these compounds due due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough (far configuration) for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state.
其他文献
期刊
请下载后查看,本文暂不支持在线获取查看简介。 Please download to view, this article does not support online access to view profile.
期刊
武汉长江隧道工程所处环境是封闭潮湿、高压富水的地下空间,因而对其材料的耐久性能要求极高。聚合物胶乳对水泥混凝土有良好的改性作用,本文研究了丁苯胶乳、羧基丁苯胶乳、
在直序扩频码分多址 (DS -CDMA)系统中 ,多址干扰 (MAI)极大地制约系统容量及性能 .为了消除多址干扰 ,已提出了许多的多用户检测算法 .对极有应用潜力的算法———并行干扰
期刊
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生、测量监控等方面人手,介绍了S226海滨大桥
期刊
期刊
期刊
主要简介我处采用射流泵在码头吹填、渠道清淤疏浚、沉井吸排开挖下沉等项目工程中作用与效益的基础上,不断总结和改进取得进一步提高射流泵水力机械工作效率的关键技术经验