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Volume 34 Issue 1
Jan 2020
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Chinese Journal of High Pressure Physics  > 2020  >  34(1): 011102.
MIAO Yu, LIU Siyuan, MA Xuejiao, JIN Zhexue. Theoretical Simulation and Physical Properties of MgN8 Crystal Structure under High Pressure[J]. Chinese Journal of High Pressure Physics, 2020, 34(1): 011102. doi: 10.11858/gywlxb.20190818
Citation: MIAO Yu, LIU Siyuan, MA Xuejiao, JIN Zhexue. Theoretical Simulation and Physical Properties of MgN8 Crystal Structure under High Pressure[J]. Chinese Journal of High Pressure Physics, 2020, 34(1): 011102. doi: 10.11858/gywlxb.20190818
shu

Theoretical Simulation and Physical Properties of MgN8 Crystal Structure under High Pressure

doi: 10.11858/gywlxb.20190818
  • 1.

    Department of Physics, Yanbian University, Yanji 133000, Jilin, China

  • 2.

    Department of Engineering, Yanbian University, Yanji 133000, Jilin, China

  • Received Date: 06 Aug 2019
  • Rev Recd Date: 25 Sep 2019
    Abstract
  • Based on the first principle of density functional theory, the crystal structure of MgN8 was predicted in the pressure range of 0–100 GPa by using CALYPSO structure search technique and VASP software. After systematically studying the predicted structure, it was found that the enthalpy of α-MgN8 crystal with space group P4/mbm was the lowest at ambient pressure. The phase was changed to β-MgN8 phase of P4/mnc and γ-MgN8 phase of Cmcm when the pressure reached 24.3 GPa and 68.3 GPa, respectively. And both of the phase transitions were the first order phase transition of corresponding volume collapse. The calculated results of electronic properties suggested that the existence of a band gap of 3.09 eV between the conduction band and valence band of α-MgN8 phase revealed the non-gold properties of the structure, whereas the obvious metal characteristics appeared in the β-MgN8 phase and γ-MgN8 phase. Bader charge transfer calculation showed that the charge which transferred from Mg atom to N atom, increased gradually with the increase of pressure.

     

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