超带:超导体的电子带和费米表面结构数据库
Tengdong Zhang1, Chenyu Suo1, Yanling Wu1
1State Key Laboratory of Metastable Materials Science and Technology, Hebei Key Laboratory of Microstructural Material Physics, School of Science, Yanshan University, Qinhuangdao, 066004, China.
Scientific data
|May 6, 2025
概括
本研究使用密度函数理论 (DFT) 计算生成超导体的电子带结构数据. 精选的数据集有助于机器学习模型预测超导特性.
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:
- 电子带结构数据比更简单的材料特性更深入地了解超导.
- 密度函数理论 (DFT) 是一种强大的计算方法,用于研究材料特性.
研究的目的:
- 为了生成优化用于DFT计算的超导电晶格结构文件.
- 为了获得全面的电子带结构数据,包括带结构,状态密度 (DOS) 和费米表面.
- 开发有效的数据采集和从大规模的DFT计算中提取数据的方法.
主要方法:
- 使用DFT计算超导体的电子带结构.
- 开发了高通量 DFT 计算协议.
- 创建了用于从DFT输出中提取电子频段结构数据的工具.
主要成果:
- 产生了大量超导体的电子带结构数据.
- 策划了1362个具有过渡温度 (Tc) 的超导体和1112个非超导材料的数据集.
- 确保机器学习应用程序的数据质量,可访问性和可用性.
结论:
- 生成的数据集和方法方便机器学习驱动的超导特性预测.
- 这项工作为加速发现新的超导材料提供了宝贵的资源.
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