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Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study

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Abstract

This study reports a theoretical examination of the structural, electronic, and mechanical properties of the tetragonal structure of Y7Ru4InGe12 by using the generalized gradient approximation of the density functional theory and the plane wave ab initio pseudopotential method. We have mainly studied the electronic properties of the compound. The calculated results of the band structure show that the addition of rare earth elements has a greater effect on Fermi levels. By studying density of states, it is found that Y, Ge, and Ru atoms contribute most to Fermi levels. At the same time, we also studied the partial density of states of Y and Ge atoms in different positions. By calculating the value of B (bulk modulus)/G (shear modulus), Poisson’s ratio and Cauchy’s pressure found that the compound exhibited ductility. Poisson’s ratio can also be used to define the bonding properties of compounds. The results of the calculations show that the superconductivity of Y7Ru4InGe12 is due to significant metallic bonding. The calculated elastic constants show that the compound is mechanically stable.

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Data availability

The data generated during and/or analyzed during the current study are available from the corresponding author on a reasonable request.

Code availability

Our calculations were carried out with the Cambridge Sequential Total Energy Package (CASTEP) code that is not an open-source software.

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Funding

The research leading to these results received funding from the National Natural Science Foundation of China (Grant No. 11902276), the National Key Laboratory for Shock Wave and Detonation Physics of China (Grant No. JCKYS2019212007), and the Fundamental Research Funds for the Central Universities (2682020ZT102).

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Authors and Affiliations

  1. School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu, Sichuan, 610031, People’s Republic of China

    Gao-Min Wang, Fu-Sheng Liu, Qi-Jun Liu, Xing-Han Li & Mi Zhong

  2. Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, 610075, People’s Republic of China

    Wei Zeng

  3. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Bin Tang

Authors
  1. Gao-Min Wang
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  2. Wei Zeng
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  3. Bin Tang
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  4. Fu-Sheng Liu
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  5. Qi-Jun Liu
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  6. Xing-Han Li
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  7. Mi Zhong
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Contributions

Gao-Min and Wang performed the data analysis and wrote the paper with the support from Mi Zhong and Xing-Han Li. Wei, Zeng, and Fu-Sheng Liu contributed to investigations, methodology, and writing—review and editing; Bin Tang contributed to investigations, methodology, and software; Qi-Jun Liu designed the study and performed the theoretical calculations as well as contributed to the theoretical analysis. All authors contributed to the general discussion.

Corresponding authors

Correspondence to Xing-Han Li or Mi Zhong.

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The authors declare no competing interests.

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Highlights

• The atoms of Y7Ru4InGe12with atypical structure are arranged regularly.

• The addition of rare earth elements has a greater effect on Fermi levels.

• The compound exhibited ductility and is mechanically stable.

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Wang, GM., Zeng, W., Tang, B. et al. Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study. J Mol Model 28, 41 (2022). https://doi.org/10.1007/s00894-022-05029-7

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  • DOI: https://doi.org/10.1007/s00894-022-05029-7

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