Electronic Correlation Strength of Inorganic Electrides from First Principles
Shu Kanno1, Tomofumi Tada1, Takeru Utsumi1
1Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503, Japan.
The Journal of Physical Chemistry Letters
|December 13, 2021
Summary
Novel electrides exhibit strong electronic correlation, particularly in low-dimensional forms (0D and 1D). This finding suggests electrides are promising for exploring exotic properties like high-temperature superconductivity.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Quantum Chemistry
Background:
- Strongly correlated electron systems (d- and f-electron systems) are known for exotic properties like high-Tc superconductivity.
- Novel materials called electrides, with confined s-electrons, are now showing correlated electron behaviors.
Purpose of the Study:
- To investigate the electronic correlation strength in various electrides.
- To establish a trend of electronic correlation based on material dimensionality.
- To identify potential new platforms for strongly correlated electron system research.
Main Methods:
- First-principles calculations were used to derive model parameters for effective Hamiltonians.
- Electronic correlation strength was evaluated for 19 different electrides.
- Correlation trends were analyzed based on dimensionality (0D, 1D, 2D, 3D) and cation species.
Main Results:
- Electronic correlation strength follows the trend 0D ≫ 1D > 2D ∼ 3D electrides.
- All 0D and some 1D electrides exhibit correlation strengths exceeding 10, indicating potential for exotic properties.
- Electronic correlation is influenced by the surrounding cation species.
Conclusions:
- Low-dimensional electrides are promising new candidates for studying strongly correlated electron systems.
- The findings provide a roadmap for exploring electrides for emergent phenomena.
- Understanding the role of cation species is crucial for tuning electronic correlations in electrides.
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