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Chinese Journal of High Pressure Physics  > 2005  >  19(1): 5-9 .
LIU Zhi-Ming, CUI Tian, HE Wen-Jiong, ZOU Guang-Tian, WEI Meng-Fu, CHEN Chang-An. Pressure Effects on the Band Structure of BCC Lithium with Substitutional Hydrogen Defect[J]. Chinese Journal of High Pressure Physics, 2005, 19(1): 5-9 . doi: 10.11858/gywlxb.2005.01.002
Citation: LIU Zhi-Ming, CUI Tian, HE Wen-Jiong, ZOU Guang-Tian, WEI Meng-Fu, CHEN Chang-An. Pressure Effects on the Band Structure of BCC Lithium with Substitutional Hydrogen Defect[J]. Chinese Journal of High Pressure Physics, 2005, 19(1): 5-9 . doi: 10.11858/gywlxb.2005.01.002
shu

Pressure Effects on the Band Structure of BCC Lithium with Substitutional Hydrogen Defect

doi: 10.11858/gywlxb.2005.01.002
  • 1.

    National Laboratory of Superhard Material, Jilin University, Changchun 130012, China;

  • 2.

    China Academy of Engineering Physics, Mianyang 621900, China

More Information
  • Corresponding author: CUI Tian
  • Received Date: 21 Apr 2004
  • Rev Recd Date: 30 Jun 2004
  • Publish Date: 05 Mar 2005
    Abstract
  • The pressure effects on the band structure of bcc lithium with substitutional hydrogen defect are studied by using ab initio pseudopotential-plane wave method at 0 K temperature. Even though the impurity hydrogen atom localizes a free electron in the sea of metallic valence electrons, the doped system still acts as metal, but an isolated band and a band gap appear under Fermi level, the lowest metallic band is distorted at Gamma point, and elsewhere in other conduction and valence bands. When pressures applied on the system, the band gap is widened and the isolated band tends to be stretched horizontally into a line, just like an energy level.

     

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