无限层镍基超导氧化物顶点氢理论计算研究

基于密度泛函理论及动态平均场理论计算，我们为镍基超导体的材料制备提出了一种新的理论解释：在CaH2还原镍基氧化物的实验过程中，H原子极易残留在样品中。因此，实验团队在NdNiO3和LaNiO3的还原反应中，实际得到的体系为NdNiO2H与LaNiO2H，这种原子结构的显著差异会使体系的电子及磁性结构发生剧烈变化。数据量为214MB。

Based on calculations using density functional theory (DFT) and dynamic mean-field theory (DMFT), we propose a novel theoretical explanation for the material preparation of nickel-based superconductors. During the experimental reduction of nickel-based oxides with CaH2, hydrogen atoms are highly prone to remaining within the samples. Consequently, in the reduction reactions of NdNiO3 and LaNiO3 performed by the experimental team, the actual obtained systems are NdNiO2H and LaNiO2H. Such notable differences in atomic structure will induce drastic changes to the electronic and magnetic structures of these systems. The total dataset size is 214 MB.

搜集汇总

背景与挑战

背景概述

该数据集通过密度泛函理论及动态平均场理论计算，研究了镍基超导体材料制备过程中H原子的残留问题，揭示了NdNiO2H与LaNiO2H体系的电子及磁性结构变化。数据集包含207.59MB的34个文件，涉及超导物理学和凝聚态物理学领域。