Refined phase diagram and kagome-lattice superconductivity in Mg-Si system
Da-Bao Zha, Peng Jiang, Hong-Mei Huang, Yan-Ling Li
DOI 10.1103/PhysRevMaterials.7.114805 · Physical Review Materials
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Abstract
In this work, by employing a variable-composition evolutionary algorithm combined with first-principles calculations, we have performed a comprehensive structural search for the magnesium silicide (Mg-Si) system and determined a hyperfine pressure-composition phase diagram. Three new pressure-stabilized structures, namely, P6/mmm−MgSi3, Cmmm-MgSi, and Pm3¯m−Mg3Si, are found. Of particular interest is that P6/mmm−MgSi3 with silicon kagome-lattice characteristic is a single-gap superconductor with a superconducting transition temperature (Tc) about 13.7 K (higher than those of the experimental reported kagome superconductors), which is closely associated with strong electron-phonon coupling mainly determined by silicon kagome lattice. Moreover, Pm3¯m−Mg3Si exhibits a zero-dimensional (0D) electride characteristic with the excess electrons trapped in the Mg-based octahedral cavity. Our findings not only refine the phase diagram of the Mg-Si system, but also expend an in-depth comprehension of the structural diversity and unique electronic states in the alkaline-earth metal silicides under high pressure, which also provide insights into exploring the formation and evolution of the structure of the rocky planets.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgSi3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 13.7 | 10 GPa | unknown |
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