在高压下对H-S-La系统的结构和超导性的第一原则研究
Yin L Xu1, Yang M Chen1, Xiao Z Yan1
1School of Science, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi, China.
Physical chemistry chemical physics : PCCP
|October 25, 2023
概括
新的--硫 (La-H-S) 化合物显示出超导性的潜力. 研究人员确定了稳定的结构,并计算了它们在高压下超导过渡温度.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 兰化 (La-H) 系统具有显著的超导特性.
- 用其他元素合La-H系统可以增强超导性.
研究的目的:
- 系统地研究La-H-S系统的晶体结构和物理特性.
- 探索在La-H-S系统中潜在的新型超导材料.
主要方法:
- 使用了第一原则计算.
- 采用了CALYPSO结构勘探技术.
- 计算了粘合特征,电子特性和超导过渡温度 (Tc).
主要成果:
- 预测了四种稳定的La-H-S静电测量:H2SLa,H3SLa,H4SLa和H6SLa.
- 在Cm-H2SLa,C2/c-H2SLa和Cmcm-H6SLa中确定金属性质.
- 计算的超导过渡温度: 15.0 K (Cm-H2SLa 在 200 GPa),6.9 K (C2/c-H2SLa 在 300 GPa) 和 23.6 K (Cmcm-H6SLa 在 300 GPa).
结论:
- 拉赫斯系统为高温超导提供了有希望的候选者.
- 特定的La-H-S静电测量在高压下显示出有利的电子和超导特性.
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