ThFeAsN in relation to other iron-based superconductors

JOURNAL OF ALLOYS AND COMPOUNDS

卷:687

Article

Singh, David J.¹ 

[1] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA

关键词: Iron-based superconductor;    ThFeAsN;    Unconventional superconductor;    Fermi surface;   

DOI  :  10.1016/j.jallcom.2016.06.148

来源: Elsevier

【 摘 要 】

The electronic structure, magnetic and structural properties of the superconductor ThFeAsN are discussed in relation to the Fe-pnictide and Fe-chalcogenide superconductors based on results of first principles calculations. The electronic structure is that of a high density of states semimetal. It shows approximately nested hole and electron Fermi surfaces of Fe d character involving the xz, yz and xy orbitals. There is a strong tendency towards magnetism at the GGA level, and this magnetism is important for describing the Fe As bonding, but greatly overestimates the magnetic ordering. The lowest energy magnetic state at the GGA level is the stripe order, and this particular order couples strongly to electrons near Ejz ThFeAsN is therefore strongly similar to the Fe-pnictide family of superconductors, although it is a particularly anisotropic member. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

Free