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- W4221036687 abstract "Recently, a host-guest clathrate $mathrm{Sr}{mathrm{B}}_{3}{mathrm{C}}_{3}$ with $s{p}^{3}$-bonded boron-carbon framework was synthesized at $ensuremath{sim}50phantom{rule{0.16em}{0ex}}mathrm{GPa}$. Based on electron count, the structure is understood as guest ${mathrm{Sr}}^{2+}$ cations intercalated in the ${({mathrm{B}}_{3}{mathrm{C}}_{3})}^{3ensuremath{-}}$ framework. Previous calculations suggest that $mathrm{Sr}{mathrm{B}}_{3}{mathrm{C}}_{3}$ is a hole conductor with an estimated superconducting critical temperature $({T}_{mathrm{c}})$ of 42 K at ambient pressure. If atoms with similar radius, such as Rb, can substitute ${mathrm{Sr}}^{2+}$ in the lattice, the electronic as well as superconductivity properties of this material will be modified significantly. Here, we perform extensive simulations on the stability and physical properties of the Rb-Sr-${mathrm{B}}_{3}{mathrm{C}}_{3}$ system using first-principles density functional calculation in combination with cluster expansion and the calypso structure prediction method. We predict a phonon-mediated superconductor ${mathrm{Rb}}_{0.5}{mathrm{Sr}}_{0.5}{mathrm{B}}_{3}{mathrm{C}}_{3}$ with a remarkably high ${T}_{mathrm{c}}$ of 75 K at ambient pressure, which is a significant improvement from the estimated value (42 K) in $mathrm{Sr}{mathrm{B}}_{3}{mathrm{C}}_{3}$. The current results suggest that substitution of alkali atoms in synthesized clathrate $mathrm{Sr}{mathrm{B}}_{3}{mathrm{C}}_{3}$ is a viable route toward high-${T}_{mathrm{c}}$ compounds." @default.
- W4221036687 created "2022-04-03" @default.
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- W4221036687 date "2022-03-08" @default.
- W4221036687 modified "2023-10-14" @default.
- W4221036687 title "Path to high- <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>T</mml:mi><mml:mi mathvariant=normal>c</mml:mi></mml:msub></mml:math> superconductivity via Rb substitution of guest metal atoms in the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>Sr</mml:mi><mml:msub><mml:mi mathvariant=normal>B</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>C</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> …" @default.
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- W4221036687 doi "https://doi.org/10.1103/physrevb.105.094503" @default.
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