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

被引：0
|
作者：
Minseok Choi
Chul-Hong Park
机构：
[1] Inha University,Department of Physics
[2] Pusan National University,Department of Physics
[3] Pusan National University,Research Center for Dielectric and Advanced Matter Physics and Department of Physics Education
来源：
Journal of the Korean Physical Society | 2016年 / 68卷
关键词：
HgO; Hydrogen; Pressure; Ab-initio calculation;
D O I：
暂无
中图分类号：
学科分类号：
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 (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.
引用
收藏
页码：1476 / 1480
页数：4
相关论文
共 50 条
  • [41] AB-INITIO TOTAL-ENERGY CALCULATIONS OF IMPURITY PINNING IN SILICON
    HEGGIE, MI
    JONES, R
    UMERSKI, A
    PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1993, 138 (02): : 383 - 387
  • [42] Hydrogen impurity in yttria: Ab initio and μSR perspectives
    Silva, E. L.
    Marinopoulos, A. G.
    Vilao, R. C.
    Vieira, R. B. L.
    Alberto, H. V.
    Piroto Duarte, J.
    Gil, J. M.
    PHYSICAL REVIEW B, 2012, 85 (16)
  • [43] AB-INITIO STUDY OF SUBSTITUTIONAL BORON AND THE BORON-HYDROGEN COMPLEX IN DIAMOND
    BREUER, SJ
    BRIDDON, PR
    PHYSICAL REVIEW B, 1994, 49 (15): : 10332 - 10336
  • [44] The nature of the hydrogen interaction on the unreconstructed platinum (110) surface: ab-initio study
    Hanh, Tran Thi Thu
    PHYSICA SCRIPTA, 2021, 96 (02)
  • [45] Ab-initio approach to study hydrogen diffusion in 9Cr steels
    Ramunni, Viviana P.
    Hurtado-Norena, Carolina
    Bruzzoni, Pablo
    PHYSICA B-CONDENSED MATTER, 2012, 407 (16) : 3301 - 3304
  • [46] AB-INITIO MO STUDY OF THE MECHANISM OF OXIDATION OF DISULFIDES BY HYDROGEN-PEROXIDE
    BENASSI, R
    FIANDRI, LG
    TADDEI, F
    JOURNAL OF ORGANIC CHEMISTRY, 1995, 60 (18): : 5855 - 5860
  • [47] Strong intramolecular hydrogen bond in triformylmethane ab-initio, AIM and NBO study
    Nowroozi, A
    Raissi, H
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 759 (1-3): : 93 - 100
  • [48] Ab-initio study on interaction of hydrogen isotopes with charged defects in lithium oxide
    Tanigawa, H
    Tanaka, S
    JOURNAL OF NUCLEAR MATERIALS, 2002, 307 (2 SUPPL.) : 1446 - 1450
  • [49] AN AB-INITIO MO STUDY ON HYDROGEN ABSTRACTION FROM METHANOL BY METHYL RADICAL
    TACHIKAWA, H
    HOKARI, N
    YOSHIDA, H
    JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (39): : 10035 - 10041
  • [50] COMPARISON OF 3 TYPES OF HYDROGEN-BONDS IN POLYURETHANES, AND AB-INITIO STUDY
    SUN, H
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 44 - PMSE
12345