论文标题
新Thxasn(X = Fe,Co,Ni)超导体的电子结构,晶格动力学和磁性:第一原理研究
Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study
论文作者
论文摘要
在这项工作中,我们提出了对机械性能,电子结构,声子分散关系,电子 - 音波耦合和磁性的比较第一原理研究,即三个同源性超导体,即Thfeasn,Thcoasn和Thniasn。在实验上,thfeasn和thniasn表现出超导性能,而Thcoasn尚未合成。我们计算出的弹性常数表明所有这些系统在机械上都是稳定的。发现这三种化合物的电子结构在状态的密度,带结构和费米表面上的显着差异。我们的声子计算表明,包括THCOASN在内的所有系统都是动态稳定的。声子分散关系表明,所有三个系统的光学模式几乎相同,而在由混合模式组成的低频歧管中存在显着差异。 The electron-phonon coupling constants and superconducting transition temperatures calculated based on the Eliashberg formalism, predict a rather high $T_c$ of 6.4 K for ThCoAsN and also a $T_c$ of 3.4 K for ThNiAsN which agrees well with the experimental value of 4.3 K. Nevertheless, we find a $T_c$ of 0.05 K for ThFeAsN, which is much smaller than the experimental $ t_c $ of $ \ sim $ 30 K.但是,考虑到旋转密度波顺序和面式软声声子模式的放大效果的简单分析表明,$ t_c $可以将$ t_c $大幅增加到$ \ sim $ 10 k。
In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN, ThCoAsN and ThNiAsN. Experimentally, ThFeAsN and ThNiAsN show superconducting properties, while ThCoAsN has not been synthesized. Our calculated elastic constants show that all these systems are mechanically stable. Significant differences in the electronic structures of these three compounds in terms of density of states, band structures and Fermi surfaces, are found. Our phonon calculations reveal that all the systems including ThCoAsN, are dynamically stable. Phonon dispersion relations indicate that the optical modes of all the three systems are almost the same while there are significant variations in the low frequency manifold consisting of mixed modes. The electron-phonon coupling constants and superconducting transition temperatures calculated based on the Eliashberg formalism, predict a rather high $T_c$ of 6.4 K for ThCoAsN and also a $T_c$ of 3.4 K for ThNiAsN which agrees well with the experimental value of 4.3 K. Nevertheless, we find a $T_c$ of 0.05 K for ThFeAsN, which is much smaller than the experimental $T_c$ of $\sim$30 K. However, a simple analysis considering the amplifying effects of spin density wave order and out-of-plane soft phonon modes suggests that the $T_c$ could be increased considerably to $\sim$10 K. Finally, we also discuss the effect of anion As height on the electronic structures and study possible magnetic states in these three compounds.