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Pressure-Induced Structures and Properties in Indium Hydrides.
Yunxian Liu1, Defang Duan1, Fubo Tian1
1State Key Laboratory of Superhard Materials, College of Physics, Jilin University , Changchun, 130012, People's Republic of China.
Inorganic Chemistry
|October 3, 2015
Summary
High pressure stabilizes indium hydrides (InH3 and InH5), revealing metallic properties and potential for superconductivity. These findings advance the understanding of hydride materials under extreme conditions.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Indium hydrides are compounds of interest for their potential electronic and superconducting properties.
- Understanding material behavior under high pressure is crucial for discovering novel phases and functionalities.
Purpose of the Study:
- To systematically investigate the structural, electronic, and superconducting properties of indium hydrides under high pressure.
- To predict stable stoichiometries and characterize their behavior using first-principles calculations.
Main Methods:
- First-principles density functional calculations were employed to model indium hydrides.
- Thermodynamic stability was assessed, and electronic band structures were analyzed.
- Electron-phonon coupling calculations were performed to estimate superconducting transition temperatures.
Main Results:
- Two thermodynamically stable stoichiometries, InH3 and InH5, were identified under compression.
- All hydrogen atoms were found to exist as H2 or H3 units within these stable phases.
- Metallic characteristics were observed, with charge transfer from indium to hydrogen atoms.
- Estimated superconducting transition temperatures (Tc) for InH3 ranged from 34.1–40.5 K, and for InH5 from 22.4–27.1 K at high pressures (150-200 GPa).
Conclusions:
- Indium hydrides exhibit unique structural and electronic properties under high pressure.
- The predicted superconducting transition temperatures suggest potential for high-Tc superconductivity in these materials.
- This study provides a theoretical foundation for experimental exploration of indium hydrides.
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