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Structural evolution and superconductivity of thorium under high pressure and its modulation
Lihui Zhan1, Wenhao Fan1, Junyi Miao1
1School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China. lucheng@calypso.cn.
Physical Chemistry Chemical Physics : PCCP
|September 30, 2024
Summary
We explored thorium's superconductivity under pressure, finding its critical temperature decreases. Doping thorium with light elements, like in ThB, significantly enhances superconductivity at ambient pressure.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- Elemental scandium shows high superconducting critical temperature (Tc) under pressure.
- Understanding superconductivity in heavy elements like thorium (Th) is crucial.
- Investigating pressure-induced structural and superconducting properties of Th.
Purpose of the Study:
- To theoretically study the structural evolution and superconductivity of Th under high pressure up to 300 GPa.
- To explore the mechanism modulating Th's superconductivity.
- To propose methods for enhancing Th's superconducting properties.
Main Methods:
- CALYPSO structure search method.
- First-principles calculations.
- Theoretical investigation of structural and superconducting properties.
Main Results:
- Two novel Th structures (Fmmm and Immm phases) were discovered.
- Th's face-centered cubic (fcc) phase exhibits a Tc of 2.7 K at ambient pressure, decreasing with pressure.
- Thorium boride (ThB) shows enhanced superconductivity (12.4 K) at ambient pressure via light element doping.
Conclusions:
- High pressure decreases Th's superconductivity.
- Extrinsic doping of light elements into the fcc framework enhances Th's superconductivity.
- This study provides a paradigm for regulating Th superconductivity and insights into Th-based compounds.
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