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Comparison of Two Different Synthesis Methods of Single Crystals of Superconducting Uranium Ditelluride
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Phase transition and superconductivity in ReS2, ReSe2 and ReTe2
Jurong Zhang1, Ermiao Sun, Xiaolei Feng
1State Key Laboratory of Superhard Materials & Innovation Center for Computational Physics Method and Software, College of Physics, Jilin University, Changchun 130012, China. whb2477@jlu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|November 21, 2018
Summary
This study explored rhenium diX compounds (ReX2) under high pressure, revealing new stable structures and pressure-induced metallization. Rhenium diSelenide (ReSe2) and rhenium diTelluride (ReTe2) exhibit superconductivity at high pressures.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Transition metal dichalcogenides (TMDs) are crucial for fundamental research and technological applications.
- Rhenium diX compounds (ReX2, where X = S, Se, Te) are a specific class of TMDs with unique properties.
Purpose of the Study:
- To systematically investigate the high-pressure crystal structures of ReS2, ReSe2, and ReTe2.
- To determine the stability and electronic properties of these compounds under extreme pressures.
- To explore the potential for superconductivity in ReX2 phases.
Main Methods:
- Utilized swarm-intelligence-based structure prediction methodology.
- Performed calculations of enthalpy of formation to assess structural stability.
- Analyzed electronic structures to identify pressure-induced metallization.
- Computed electron-phonon coupling to predict superconducting properties.
Main Results:
- Discovered several new stable crystal structures for ReX2 at high pressures (0-300 GPa).
- Confirmed the stability of predicted high-pressure structures against decomposition.
- Simulated X-ray diffraction patterns for ReSe2 showed excellent agreement with experimental data.
- Revealed pressure-induced metallization in ReX2 compounds.
- Identified ReSe2 and ReTe2 as potential superconducting phases at high pressures.
Conclusions:
- High pressure significantly alters the crystal structures of ReX2, leading to novel stable phases.
- ReX2 compounds exhibit metallization and superconductivity under extreme pressure conditions.
- This research provides valuable insights into the behavior of TMDs under pressure, relevant for materials design.
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