First-Principles Study on Structural Stability of Perovskite ZrBeO<sub>3</sub>

WEN Xinzhu; PENG Yuyan; LIU Mingzhen

doi:10.11858/gywlxb.20190802

Volume 34 Issue 1

Jan 2020

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Chinese Journal of High Pressure Physics > 2020 > 34(1): 011202.

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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

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, B_H/G_H 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.
- ZrBeO₃,
- stability,
- first principles,
- crystal structure

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References

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First-Principles Study on Structural Stability of Perovskite ZrBeO₃

doi: 10.11858/gywlxb.20190802

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First-Principles Study on Structural Stability of Perovskite ZrBeO₃