通过嵌入式动态平均场理论对金属变磁体的高通量搜索
Xuhao Wan1, Subhasish Mandal2, Yuzheng Guo3
1Rutgers University, Center for Materials Theory, Department of Physics and Astronomy, Piscataway, New Jersey 08854, USA.
Physical review letters
|September 22, 2025
概括
我们开发了一种先进的选方法,将密度函数理论 (DFT) 和动态平均场理论结合起来,以发现新的变磁体. 这种方法成功地从一个大型数据集中识别了新的金属和半导体变磁体.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 替代磁铁是一种新型的磁性材料,具有独特的自旋特性.
- 发现新的替代磁体,特别是金属的,对于推进自旋磁体应用至关重要.
- 传统的计算方法往往难以准确预测相关材料的性质.
研究的目的:
- 开发和实施高保真,高通量选 (HTS) 战略,以加速改变磁体的发现.
- 与传统的DFT方法相比,提高磁性材料中的金属性和旋转分裂预测的准确性.
- 探索磁性材料的大数据库,寻找新的变磁候选物.
主要方法:
- 结合密度函数理论 (DFT) 与嵌入式动态平均场理论 (eDMFT) 进行精确的电子结构计算.
- 开发了一种自动化工作流程,包括预先选和对称性分析,以进行高效的材料评估.
- 将HTS策略应用于2000多种磁性材料.
主要成果:
- 确定了两种以前未报告的金属替代磁体:CrSe和CaFe4Al8.
- 证实了一种已知的变磁体,CrSb,并发现了十几个半导体变磁体.
- 发现虽然变磁体很常见,但金属变磁体构成磁性材料的很小一部分.
结论:
- 开发的DFT-eDMFT HTS策略显著提高了变磁体发现的准确性和效率.
- 这项研究强调了变磁体在材料科学和自旋电子学中的潜力.
- 这些发现强调了考虑电子相关性效应对于准确的材料性质预测的重要性.
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