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Low-pressure superconductivity in lithium-doped methane predicted by first principles
International Journal of Modern Physics C ( IF 1.9 ) Pub Date : 2020-12-16 , DOI: 10.1142/s0129183121500327
Ning Lu 1, 2 , Yu-Long Hai 1, 2 , Hai-Yan Lv 1, 2 , Wen-Jie Li 1, 3 , Chun-Lei Yang 1, 3 , Guo-Hua Zhong 1, 2
Affiliation  

To explore the high-temperature superconductor at low pressures, we have investigated the crystal structures, electronic properties, and possible superconductivity in the case of methane (CH4) doped by lithium in the pressure range of 0100GPa, based on the first-principles calculations. The results show that Li-intercalated CH4 (Lix(CH4)1x) can realize metallization and superconductivity at low pressures, even 5GPa. We find that there is a charge transfer between Li and CH4, but the metallization is driven by the change of crystal field induce by doping instead of charge transfer. The critical temperture is predicted from 3.8K at 5GPa for LiCH4 to 12.1K at 100GPa for Li(CH4)4. The low-pressure superconductivity of Lix(CH4)1x can be further optimized by adjusting component and pressure.

中文翻译:

第一性原理预测的锂掺杂甲烷中的低压超导性

为了探索低压下的高温超导体,我们研究了锂掺杂甲烷(CH 4 )的晶体结构、电子特性和可能的​​超导性。0-100GPa,基于第一性原理计算。结果表明,嵌入锂的 CH 4 (LiX(CH 4 )1-X) 可以在低压下实现金属化和超导,甚至 5帕。我们发现Li和CH 4之间存在电荷转移,但金属化是由掺杂引起的晶体场的变化而不是电荷转移驱动的。临界温度预计从 3.85 时的 KLiCH 4至 12.1的 GPa100 时的 KLi(CH 4 ) 4的 GPa 。锂的低压超导性X(CH 4 )1-X可以通过调整成分和压力进一步优化。
更新日期:2020-12-16
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