氧化锆中嵌入过渡态原子:键合,磁性和掺杂态

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

通过密度泛函理论(DFT)计算了V、Cr、Mn、Nb、Mo、Tc、W和Re原子掺杂于ZrO2中,掺杂离子与基体的键合能,以及引起的磁性和掺杂态。晶格中掺杂原子与基体的键合与掺杂体的原子尺寸有关。导电载流子的100%极化意味着V、Mn、Nb、Tc和Re元素能够在非磁性氧化锆材料中有效引入自旋极化载流子从而作为室温单自旋注入材料。掺杂体在基体材料禁带中引入的局域态可导致材料光吸收边界的红移,从而加强氧化锆材料的光催化性能。

Binding energy, magnetism and impurity states of V, Cr, Mn, Nb, Mo, Tc, W and Re doped ZrOz are calculated from density functional th-eory. The bir/ding 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 photocatalytie activity of zireonia.