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Structural, elastic and electronic properties of MgB2C2 under pressure from first-principles calculations
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  • Lili Liu,
  • Miao Wang,
  • Lei Hu,
  • Yufeng Wen,
  • Youchang Jiang
Lili Liu
Chongqing University
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Miao Wang
Chongqing Three Gorges University
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Lei Hu
Chongqing Three Gorges University
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Yufeng Wen
Jinggangshan University
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Youchang Jiang
Chongqing Three Gorges University
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Peer review status:IN REVISION

17 May 2020Submitted to International Journal of Quantum Chemistry
18 May 2020Assigned to Editor
18 May 2020Submission Checks Completed
29 May 2020Reviewer(s) Assigned
21 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Revise Minor

Abstract

First principles calculations by using of projected augmented plane-wave method have been performed to investigate the structural, elastic and electronic properties of MgB2C2 under different pressures. The results indicate that the ternary compound of MgB2C2 remains mechanically stable under pressure ranging from 0 to 50 GPa. Elastic analysis is performed and it is found that MgB2C2 always shows obvious intrinsic brittleness under pressure, although an increasing trend of the ductility both from BH/GH and vH with increasing pressure. (100), (010) and (1-10) planes show strong anisotropy and the degree of anisotropy decreases with increasing pressure, in the meantime, it is interesting to find that the degree of anisotropy is reduced in order of planes (1-10)-(100)-(010) under the same pressure.