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Chinese Journal of High Pressure Physics  > 2020  >  34(1): 011202.
WEN Xinzhu, PENG Yuyan, LIU Mingzhen. First-Principles Study on Structural Stability of Perovskite ZrBeO3[J]. Chinese Journal of High Pressure Physics, 2020, 34(1): 011202. doi: 10.11858/gywlxb.20190802
Citation: WEN Xinzhu, PENG Yuyan, LIU Mingzhen. First-Principles Study on Structural Stability of Perovskite ZrBeO3[J]. Chinese Journal of High Pressure Physics, 2020, 34(1): 011202. doi: 10.11858/gywlxb.20190802
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First-Principles Study on Structural Stability of Perovskite ZrBeO3

doi: 10.11858/gywlxb.20190802

  • Institute of Engineering and Technology, Yang-En University, Quanzhou 362014, Fujian, China

  • Received Date: 02 Jul 2019
  • Rev Recd Date: 25 Jul 2019
    Abstract
  • Based on density functional theory, a ZrBeO3 crystal model of perovskite structure was constructed. The binding energy of the crystal model was calculated, and the thermodynamic stability of the structure was calculated. The elastic constant of the structure under different pressures was calculated, and ZrBeO3 was calculated according to it. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, BH/GH and other parameters, the calculation results show that the material has mechanical stability, and the material changes from brittle to ductile with increasing isostatic pressure; the hardness of ZrBeO3 under zero pressure is 34.5 GPa, which indicates that the crystal should be superhard material. The calculated phonon energy spectrum show that ZrBeO3 is thermodynamically unstable under low temperature and zero pressure. The phonon spectrum, different atomic orbitals and chemical bond values at different pressures show that the Be-O covalent bond formed by the impurity of Be atom is enhanced and the Zr-O bond ion bond component is enhanced with the increase of pressure. The lattice dynamics tend to be stable.

     

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