Electronic Structures of Newly Discovered Quasi-One-Dimensional Superconductors A(2)Mo(3)As(3) (A=K,Rb,Cs)
Electronic Structures of Newly Discovered Quasi-One-Dimensional Superconductors A(2)Mo(3)As(3) (A=K,Rb,Cs)
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新发现的准一维超导体A2Mo3As3 (A=K,Rb,Cs)的电子结构
DOI：
10.1007/s10948-019-5054-z
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发表时间：
2019
影响因子：
1.8
通讯作者：
Chen Zhen Ping
中科院分区：
文献类型：
--
作者：
Yang Yang;Feng Shi Quan;Lu Hong Yan;Wang Wan Sheng;Chen Zhen Ping
用第一性原理计算方法研究了新发现的准一维超导体A_2Mo_3As_3（A=K，Rb，Cs）的电子结构.我们发现，[Mo 6As 6]4−链中的键长对碱金属阳离子的取代具有鲁棒性，导致三个成员之间的电子结构非常相似。三个带穿过费米能级，形成两个准一维费米面和一个三维分量。费米能级附近的态密度显示出很强的Mo-4轨道特征，特别是，dxy和轨道。计算结果表明，A_2Mo_3As_3与已被广泛研究的A_2Cr_3As_3在电子性质上有很大的相似性，表明A_2Mo_3As_3可能是另一类非常规的准一维超导体.
Electronic structures of the newly discovered quasi-one-dimensional superconductors A2Mo3As3(A=K, Rb and Cs) are studied through first-principles calculations. We find that the bond lengths within the [Mo6As6]4−chains are robust against the replacement of alkali cations, leading to quite similar electronic structures among the three members. Three bands cross the Fermi level and form two quasi-one-dimensional Fermi surfaces as well as one three dimensional component. The obtained density of states near the Fermi level show great Mo-4dorbitals character, in particular the,dxyandorbitals. Our calculations show that A2Mo3As3share great similarity in electron properties with extensively studied A2Cr3As3, indicating that A2Mo3As3are probably another family of unconventional quasi-one-dimensional superconductors.