在高压下预测三元Y-Hf-H化合物的潜在高温超导性
Yanqi Wang1, Yuanyuan Jin1, Fulong Yang1
1Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, 434023, China.
Scientific reports
|July 31, 2024
概括
研究人员在压力下探索了Y-Hf-H三元合金,预测了四个新的稳定阶段. 这些超化物中较高的含量显著提高了超导过渡温度 (Tc),其中一个相达到130K.
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
- 计算化学计算化学
背景情况:
- 三级合金超化物是高温超导体的主要候选物.
- 了解压力诱导相位稳定性对于发现新的超导材料至关重要.
研究的目的:
- 在高压下理论上研究Y-Hf-H三元系统中的稳定石化学.
- 预测新的Y-Hf-H相,并评估它们的超导特性.
主要方法:
- 使用第一原则计算来探索Y-Hf-H系统.
- 系统计算了热力学,动态,结构,粘合,电子和超导性能.
主要成果:
- 在200至400GPa的压力下预测了四个新的稳定的Y-Hf-H相 (Pmna-YHfH6,P4/mmm-YHfH7,P4/mmm-YHfH8,P-6m2-YHfH18).
- 超导过渡温度 (Tc) 随着含量和状态密度在费米水平上增加.
- 在P-6m2-YHfH18阶段,在400GPa时,计算的Tc高为130K.
结论:
- 在压力下,Y-Hf-H系统表现出有希望的高温超导性.
- 含量是增强这些三元超化物超导性的关键因素.
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