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arXiv 1806.11289cond-mat.mtrl-sci
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巡游电子铁磁体的SCAN泛函的评估

Assessing the SCAN functional for itinerant electron ferromagnets

M. Ekholm, D. Gambino, H. J. M. Jönsson, F. Tasnádi, B. Alling, I. A. Abrikosov

摘要:

密度泛函理论是凝聚态理论和计算材料科学的标准模型。密度泛函理论的精确度受到交换相关泛函近似的精确度的限制。最近,所谓的强约束适当赋范(SCAN)功能已收到了很多关注,由于有前途的结果共价,金属,离子,以及氢和范德华力键合系统一样。在这项工作中,我们专注于评估的性能的扫描功能巡回磁铁通过计算的基本结构和磁性的过渡金属铁,钴和镍。我们发现,虽然bcc-Fe的结构特性似乎是在很好的协议与实验,SCAN执行差于标准的本地和半本地的fcc-Ni和hcp-Co的泛函。在所有三种情况下,磁矩是显着高估了SCAN,和$3d$状态转移到较低的能量,与实验相比。

英文摘要:

Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained approprietly normed (SCAN) functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen- and van der Waals-bonded systems alike. In this work we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the $3d$ states are shifted to lower energies, as compared to experiments.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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