Ab-initio study of pressure effects and hydrogen impurity in HgO

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 (VHg) 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 VHg 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.