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

• Published in: Journal of the Korean Physical Society Vol. 68; no. 12; pp. 1476 - 1480
• Main Authors: Choi, Minseok, Park, Chul-Hong
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Physical Society 01-06-2016; 한국물리학회
• Subjects: Mathematical and Computational Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Theoretical; 물리학; HgO; Hydrogen; Pressure; Ab-initio calculation
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.68.1476

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.