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

This study reports a theoretical examination of the structural, electronic, and mechanical properties of the tetragonal structure of Y 7 Ru 4 InGe 12 by using the generalized gradient approximation of the density functional theory and the plane wave ab initio pseudopotential method. We have mainly s...

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Bibliographic Details
Published in:Journal of molecular modeling 2022-02, Vol.28 (2), p.41-41, Article 41
Main Authors: Wang, Gao-Min, Zeng, Wei, Tang, Bin, Liu, Fu-Sheng, Liu, Qi-Jun, Li, Xing-Han, Zhong, Mi
Format: Article
Language:English
Subjects:
Bulk modulus
Characterization and Evaluation of Materials
Chemical bonds
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Density of states
Elastic properties
Fermi level
First principles
Mathematical analysis
Mechanical properties
Molecular Medicine
Original Paper
Plane waves
Poisson's ratio
Rare earth elements
Shear modulus
Superconductivity
Theoretical and Computational Chemistry
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Summary:This study reports a theoretical examination of the structural, electronic, and mechanical properties of the tetragonal structure of Y 7 Ru 4 InGe 12 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 Y 7 Ru 4 InGe 12 is due to significant metallic bonding. The calculated elastic constants show that the compound is mechanically stable. Graphical abstract
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-022-05029-7