Phonon-Mediated Low-Pressure Superconductivity in Ternary Hydride Ba–CH4,ACS Applied Electronic Materials

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Phonon-Mediated Low-Pressure Superconductivity in Ternary Hydride Ba–CH4
ACS Applied Electronic Materials ( IF 4.3 ) Pub Date : 2021-09-02 , DOI: 10.1021/acsaelm.1c00617
Meng-Jing Jiang _{1,

2} , Hui-Li Tian _{1,

2} , Yu-Long Hai _{1,

2} , Ning Lu _{1,

2} , Pei-Fei Tong _{1,

2} , Shuang-Yuan Wu _{1,

2} , Wen-Jie Li _{1,

3} , Chun-Lei Yang _{1,

3} , Guo-Hua Zhong _{1,

3}

Affiliation

To explore the low-pressure and high-temperature superconductivity of light-element compounds, based on the first-principles calculations, we have investigated the crystal structure, stability, metallization, and possible superconductivity of a ternary hydride Ba_x(CH₄)_1–x in the pressure range of 0–100 GPa. At low pressures, the Ba-intercalating CH₄ solid retains the characteristics of molecular crystals. The results show that two phases of Ba_x(CH₄)_1–x can realize metallization and superconductivity starting from the low pressure of 10 GPa. The metallization mainly results from the charge transfer from Ba to CH₄ molecules. The superconducting critical temperature is predicted to exceed 24 K at 20 GPa and reach 43.7 K at 90 GPa. Our results indicate that metal-doped methane is a potential candidate for searching the high-temperature superconductors at low pressures.

中文翻译：

三元氢化物 Ba–CH4 中声子介导的低压超导性

为了探索轻元素化合物的低压和高温超导性，基于第一性原理计算，我们研究了三元氢化物 Ba _x (CH ₄ ) ₁的晶体结构、稳定性、金属化和可能的超导性_–_x在 0–100 GPa 的压力范围内。在低压下，嵌入 Ba 的 CH ₄固体保留了分子晶体的特性。结果表明，Ba _x (CH ₄ ) _{1- x}两相可以从10 GPa的低压开始实现金属化和超导。金属化主要是由于电荷从 Ba 转移到 CH ₄分子。预计超导临界温度在 20 GPa 时将超过 24 K，在 90 GPa 时达到 43.7 K。我们的结果表明，金属掺杂的甲烷是在低压下寻找高温超导体的潜在候选者。

更新日期：2021-09-28

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