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Superconductivity and phase transitions in Kagome compound Pd3P2S8from first-principles calculation
Bin Li1, Yeqian Yang2, Yuxiang Fan1
1School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, People's Republic of China.
Summary
New research reveals Pd3P2S8, a Kagome lattice semiconductor, exhibits superconductivity under pressure. Several new superconducting phases were discovered, with critical temperatures reaching 9.13 K.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid-State Chemistry
Background:
- The material Pd3P2S8, a semiconductor featuring Kagome lattices, is known for exhibiting diverse physical phenomena.
- Kagome lattice materials are of significant interest due to their unique electronic and magnetic properties, including potential for superconductivity.
Purpose of the Study:
- To investigate the structural and superconducting properties of Pd3P2S8 under high pressure.
- To identify new superconducting phases and understand the pressure-induced semiconductor-to-superconductor transition.
Main Methods:
- High-throughput structural searches were performed for Pd3P2S8 across a pressure range of 0 to 120 GPa.
- Dynamical stability of predicted phases was assessed.
- Electron-phonon coupling calculations were employed, utilizing the Bardeen-Cooper-Schrieffer theory to predict superconductivity.
Main Results:
- Four distinct phases of Pd3P2S8 were identified: two with space group P3̄m1 (P3̄m1-1, P3̄m1-2) and two with space group C2/m (C2/m-1, C2/m-2).
- All identified phases, except C2/m-2, were found to be dynamically stable.
- Superconductivity was predicted for all stable phases. The P3̄m1-1 phase showed a semiconductor-to-superconductor transition, with the critical temperature (Tc) reaching a maximum of 9.13 K at 70 GPa.
- The C2/m-1 and P3̄m1-2 phases exhibit superconductivity even at ambient pressure (0 GPa).
Conclusions:
- This study reveals several novel superconducting phases of Pd3P2S8 under pressure.
- The findings provide a valuable platform for further exploration of superconductivity in Kagome lattice materials.
- The results expand the range of known materials exhibiting superconductivity and offer new avenues for studying Kagome lattice physics.
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