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Published on: December 3, 2013
Electronic correlations stabilize the antiferromagnetic Mott state in Cs3C60
1CNR-IOM-Democritos National Simulation Centre and International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136, Trieste, Italy.
Cesium fulleride (Cs(3)C(60)) is antiferromagnetic at ambient pressure but becomes superconducting under pressure. Electron correlation, not a Slater mechanism, stabilizes this antiferromagnetism, which weakens with applied pressure.
Area of Science:
- Solid State Physics
- Materials Science
- Quantum Chemistry
Background:
- Trivalent fullerides are typically superconductors, but Cs(3)C(60) exhibits an antiferromagnetic state at ambient pressure.
- Understanding the electronic and magnetic properties of fullerides is crucial for developing new superconducting materials.
Purpose of the Study:
- To investigate the origin of the antiferromagnetic state in Cs(3)C(60) at ambient pressure.
- To determine the effect of pressure on the magnetic and superconducting properties of Cs(3)C(60).
- To elucidate the interplay between electron correlations and electron-phonon interactions in this system.
Main Methods:
- Density-functional theory (DFT) calculations using generalized gradient approximation (GGA).
- Hybrid functional calculations (Heyd, Scuseria, and Ernzerhof - HSE) to incorporate a component of exact exchange.
- Analysis of the stabilization mechanism of the antiferromagnetic state and the impact of pressure.
Main Results:
- The antiferromagnetic state in Cs(3)C(60) is stabilized by electron correlation, not a Slater mechanism.
- Applied pressure suppresses the antiferromagnetic state, leading to the recovery of superconductivity.
- Superconductivity in Cs(3)C(60) reaches the highest critical temperature within the trivalent fulleride family under pressure.
Conclusions:
- The magnetic and superconducting properties of Cs(3)C(60) arise from the interplay between electron correlations and Jahn-Teller electron-phonon interactions.
- Pressure is a key parameter for tuning the electronic phases and achieving high-temperature superconductivity in Cs(3)C(60).
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