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Updated: Sep 11, 2025
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Prediction of superconductivity in Haeckelite compounds using first-principles calculations
Kaenat Hamidi1, Mohammad Keivanloo1, Mohammad Sandoghchi1
1Department of Physics, University of Tehran, North Kargar Avenue, Tehran 14395547, Iran.
Iscience
|August 18, 2025
Summary
This study explores superconductivity in 3D metallic Haeckelite compounds, identifying 14 stable materials. Boron Carbide (BC) and Beryllium Carbide (BeC) show the highest superconducting transition temperatures, reaching 15.7 K and 11.3 K, respectively.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid State Chemistry
Background:
- Superconductivity is a quantum mechanical phenomenon of zero electrical resistance in certain materials below a critical temperature.
- Haeckelite compounds, with their unique square-octagonal structures and P4(2)/mnm symmetry, present an intriguing class of materials for superconductivity research.
Purpose of the Study:
- To investigate the superconducting properties of 3D metallic Haeckelite compounds (XY).
- To analyze the dynamic stability, electronic structures, and electron-phonon coupling (EPC) of various Haeckelite structures.
- To identify potential superconducting materials within this class and understand the factors governing their superconductivity.
Main Methods:
- First-principles calculations were employed to systematically study the properties of Haeckelite compounds.
- The dynamic stability, mechanical stability, electronic band structures, and phonon dispersion relations were computed.
- Eliashberg theory was applied to calculate the electron-phonon coupling and predict superconducting transition temperatures (Tc).
Main Results:
- Fourteen 3D metallic Haeckelite compounds were found to possess both mechanical and dynamic stability.
- Superconducting transition temperatures (Tc) ranged from approximately 0.1 K to 15.7 K.
- Boron Carbide (BC) and Beryllium Carbide (BeC) exhibited the highest Tc values of 15.7 K and 11.3 K, respectively, with superconducting gaps of 2.4 meV and 1.8 meV.
Conclusions:
- The study establishes a clear correlation between electronic structure, phonon properties, and superconductivity in Haeckelite compounds.
- BC and BeC are identified as promising candidates for further experimental investigation due to their relatively high predicted superconducting transition temperatures.
- The findings provide valuable insights into the design principles for novel superconducting materials based on the Haeckelite structure.
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