Embedding Transition-Metal Atoms in Zirconia:Binding,Magnetism,Impurity States

摘要：

　　Binding energy,magnetism and impurity states of V,Cr,Mn,Nb,Mo,Tc,W and Re doped ZrO2 are calculated from density functional theory.The binding of dopant in lattice is correlated to the atomic size of dopant.100% polarization of conduction carriers suggests V,Mn,Nb,Tc and Re could introduce spin-polarized charge carriers into nonmagnetic ZrO2 efficiently to make the room temperature single-spin injectors.The localized states in the band gap from dopants could induce the redshift of absorption edge,thus enhancing photocatalytic activity of zirconia.

关键词： A. Ceramics D.Electronics D.Photochemistry E.DFT calculation

作者: HU Yue Gao

作者单位: Baoshan Iron & Steel Co.,Ltd.,Shanghai 201900,China

会议类型: 国际会议

会议名称: Asia Steel International conference 2012(第五届亚洲钢铁大会)

会议地点: 北京

会议语种:英文

页码: 1-4

在线出版日期: 2012-09-23（万方平台首次上网日期，不代表论文的发表时间）