First-principle study on superconductivity of metastable MoH₉ and MoH₁₂ under high pressure

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Hydride research often overlooks transition metals like molybdenum.
• A gap exists in understanding high-pressure behavior of Group IVB and VB transition metal hydrides.
• Systematic studies on molybdenum hydrides are lacking.

Purpose of the Study:

• Investigate stability, crystal structure, electronic properties, and superconductivity of MoH9 and MoH12 under high pressure.
• Explore the potential of molybdenum hydrides as high-temperature superconductors.
• Address the gap in research on transition metal hydrides.

Main Methods:

• Utilized first-principles calculations.
• Analyzed phase stability and electronic structure.
• Calculated superconducting critical temperatures (Tc).

Main Results:

• Pmn21-MoH9 is stable between 150-300 GPa with a Tc of 82.9-93.7 K at 200 GPa.
• Cc-MoH12 is stable between 50-200 GPa with a Tc of 60.5-67.8 K at 200 GPa.
• Superconducting critical temperature generally decreases with increasing pressure for MoH9.

Conclusions:

• Molybdenum hydrides, specifically MoH9 and MoH12, show potential for high-pressure superconductivity.
• The findings contribute to the understanding of transition metal hydrides under extreme conditions.
• Further research can explore optimizing conditions for superconductivity in these materials.