Volume 16 Issue 3
Apr 2015
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XIAO Qi, QIU Guan-Zhou, HU Yue-Hua, WANG Dian-Zuo. FeS2 Ban Gap Modulation under Pressure Perturbation[J]. Chinese Journal of High Pressure Physics, 2002, 16(3): 188-193 . doi: 10.11858/gywlxb.2002.03.005
Citation: XIAO Qi, QIU Guan-Zhou, HU Yue-Hua, WANG Dian-Zuo. FeS2 Ban Gap Modulation under Pressure Perturbation[J]. Chinese Journal of High Pressure Physics, 2002, 16(3): 188-193 . doi: 10.11858/gywlxb.2002.03.005

FeS2 Ban Gap Modulation under Pressure Perturbation

doi: 10.11858/gywlxb.2002.03.005
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  • Corresponding author: XIAO Qi
  • Received Date: 18 Jul 2001
  • Rev Recd Date: 16 Dec 2001
  • Publish Date: 05 Sep 2002
  • The electronic structure of iron pyrite FeS2 under external pressure was studied using self-consistent pseudopotential method based on density functional theory. The results indicate that, with compressibility increasing, the width of band gap becomes wider, and that the interaction between Fe d electrons and S p electrons is stronger, and length of FeS bond becomes shorter. The results are conflict to the rule of metallization of nonconductors at high pressure.

     

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