The penetration behavior of Ta, Nb, V, and Ti atoms into SiO₂ substrate in the electric field are studied by the first-principles calculation, using the metal/SiO₂ models. We found that the ionization charges of these atoms are extended over surrounding Si and O atoms and change with increasing the electric field reflecting the electron transfer from metal atoms to metal electrodes. These features are quite different from those of Ag, Au, Al, and Pt atoms discussed in our previous works [Y. Asayama et al., Mater. Sci. Semicond. Process. 70, 78 (2017); R. Nagasawa et al., Jpn. J. Appl. Phys. 57, 04FB05 (2018)]. It is shown that the variation of potential barrier for the penetration with increasing the electric field is approximately explained by considering these features and using the condenser-type model.

钽，铌，V，和Ti原子的渗透行为成SiO ₂中的电场基板通过第一原理计算，研究，采用金属/二氧化硅_2种机型。我们发现这些原子的电离电荷扩展到周围的Si和O原子上，并随着电场的增加而变化，这反映了电子从金属原子到金属电极的转移。这些特征与我们先前工作中讨论的Ag，Au，Al和Pt原子的特征完全不同[Y. 朝山等人，Mater。科学 半导体 过程。70，78（2017）; R.Nagasawa等，日本 J.应用 物理 57，04FB05（2018）]。结果表明，通过考虑这些特征并使用电容器型模型，可以大致解释穿透势垒随电场的增加而发生的变化。