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Chinese Journal of High Pressure Physics  > 2006  >  20(3): 285-290 .
LI Yu-Juan, WU Xiang, QIN Shan, WU Zi-Yu. Ab Initio Studies of High-Pressure Transformations in -MnO2[J]. Chinese Journal of High Pressure Physics, 2006, 20(3): 285-290 . doi: 10.11858/gywlxb.2006.03.011
Citation: LI Yu-Juan, WU Xiang, QIN Shan, WU Zi-Yu. Ab Initio Studies of High-Pressure Transformations in -MnO2[J]. Chinese Journal of High Pressure Physics, 2006, 20(3): 285-290 . doi: 10.11858/gywlxb.2006.03.011
shu

Ab Initio Studies of High-Pressure Transformations in -MnO2

doi: 10.11858/gywlxb.2006.03.011
  • 1.

    Department of Geology, Peking University, Beijing 100871, China;

  • 2.

    Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

More Information
  • Corresponding author: WU Xiang
  • Received Date: 09 Sep 2005
  • Rev Recd Date: 13 Dec 2005
  • Publish Date: 05 Sep 2006
    Abstract
  • First-principle calculations of MnO2 polymorphisms (rutile-type, CaCl2-type and pyrite-type) have been carried out with the full potential linearized augmented plane wave (FPLAPW) method. Through the calculations, we predict that the rutile-type MnO2 can transform to CaCl2-type at 5 GPa, and then transform to pyrite-type at 20 GPa. Furthermore, we summary the characteristic of several rutile-structure metal dioxide phases transformation under high pressure and conclude that the group Ⅳ element dioxides have similar sequence of the phase transition. In general, the pressure induced phase transformations of these group Ⅳ element dioxide take place at lower pressure with the increase of cations radii and decrease of the value of bulk moduli.

     

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