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Computational design of a new layered superconductor LaOTlF2
Zhihong Yuan1, Jingjing Meng1, Rui Liu1
1Department of Physics and Center for Advanced Quantum Studies, Beijing Normal University, Beijing 100875, China. yinzhiping@bnu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|March 9, 2022
Summary
Researchers designed a new layered compound, LaOTlF2, which becomes a superconductor upon electron-doping. The material exhibits conventional superconductivity with a predicted transition temperature of 8.6 K.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Layered compounds are promising for novel electronic properties.
- Superconductivity in novel materials is a key research area.
Purpose of the Study:
- To design and investigate a new layered compound, LaOTlF2.
- To explore the potential for superconductivity in this material through electron-doping.
Main Methods:
- First-principles calculations were employed for theoretical investigation.
- Band gap analysis identified the parent compound as an insulator.
- Electron-phonon coupling was studied to predict superconductivity.
Main Results:
- The parent LaOTlF2 compound is an insulator with a 3.88 eV indirect band gap.
- Electron-doping induces metallicity in the material.
- Strong coupling between lattice vibrations and the conduction band was observed.
Conclusions:
- The electron-doped LaOTlF2 exhibits conventional superconductivity.
- A maximum superconducting transition temperature (Tc) of approximately 8.6 K is predicted for LaO0.95F0.05TlF2.
- A large electron-phonon coupling constant (λ ≈ 1.25) was calculated using the Wannier interpolation technique.
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