科研之友
微信
新浪微博
Facebook
分享链接
摘要
Through ab-initio pseudopotential calculations, we investigated the deformation potential of HgO semiconductors and the structural stabilities of various crystal structures under pressure. We also investigated the microscopic structure of the hydrogen (H) impurity in HgO. Especially the state of hydrogen atoms captured by an acceptor-like Hg-vacancy (V (Hg) ) is focused on. The location of H is found to be very different from the original Hg-site, forming a strong H-O bond. The capture two H atoms by V (Hg) is found to be energetically favorable: the binding energy for one H and the second H are 1.01 eV and 0.07 eV, respectively.
- 出版日期2016-6
