First-principles calculations of the electronic structure of iron-pnictide EuFe${}_{2}$(As,P)${}_{2}$ superconductors: Evidence for antiferromagnetic spin order

First-principles calculations of the electronic structure of iron-pnictide EuFe $_{2}$ (As,P) $_{2}$ superconductors: Evidence for antiferromagnetic spin order

Wei Li, Jian-Xin Zhu, Yan Chen, and C. S. Ting

Phys. Rev. B 86, 155119 – Published 10 October 2012

Abstract

By using the first-principles electronic and magnetic structure calculations for the iron pnictides EuFe $_{2}$ As $_{2}$ and EuFe $_{2}$ P $_{2}$ , we find that the ground state of EuFe $_{2}$ As $_{2}$ is a collinear antiferromagnetic (AFM) order in the Fe layer and an A-type AFM order with Eu spin lying in the basal plane (along 110), while for EuFe $_{2}$ P $_{2}$ the Fe ions do not carry local moment but the Eu ones order ferromagnetically pointing along the $c$ axis (along 001), which are in good agreement with experiments. We further find that the magnetic order in Fe layer is closely related to the Fe-As-Fe bond angle. When the Fe-As-Fe bond angle decreases to a small value, the system favors ferromagnetic order.

Received 18 August 2012

DOI:https://doi.org/10.1103/PhysRevB.86.155119

Authors & Affiliations

Wei Li^1,2, Jian-Xin Zhu³, Yan Chen¹, and C. S. Ting²

¹Department of Physics and State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China
²Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204, USA
³Theoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

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Vol. 86, Iss. 15 — 15 October 2012

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