Volume 21 Issue 3
Apr 2015
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WANG Zuo-Cheng, CHE Li-Xin, LI Yan, CUI Tian, ZHANG Miao, NIU Ying-Li, MA Yan-Ming, ZOU Guang-Tian. Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure[J]. Chinese Journal of High Pressure Physics, 2007, 21(3): 225-230 . doi: 10.11858/gywlxb.2007.03.001
Citation: WANG Zuo-Cheng, CHE Li-Xin, LI Yan, CUI Tian, ZHANG Miao, NIU Ying-Li, MA Yan-Ming, ZOU Guang-Tian. Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure[J]. Chinese Journal of High Pressure Physics, 2007, 21(3): 225-230 . doi: 10.11858/gywlxb.2007.03.001

Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure

doi: 10.11858/gywlxb.2007.03.001
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  • Corresponding author: MA Yan-Ming
  • Received Date: 29 Nov 2006
  • Rev Recd Date: 17 Jan 2007
  • Publish Date: 05 Sep 2007
  • The structural behavior and the electronic properties of AgCl under pressure are extensively studied by using the pseudopotenial plane-wave method and generalized gradient approximation within density functional theory. The theoretical transition pressure corresponding to the phase transition from rocksalt to monoclinic structure is obtained from the enthalpy calculations. The location of the valence band maximum and the conduction band minimum in the entire Brillouin zone are predicted for both structures. The rocksalt and monoclinic phase of AgCl are both semiconductors with indirect gap and the variations of the band gaps with pressure indicate that they do not become metallization before structural instability. Furthermore, the bonding between Ag and Cl atoms becomes less ionic or more covalent under compression.

     

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