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

Wei Li; Jianxin Zhu; Yan Chen; C. S. Ting

doi:10.1103/PhysRevB.86.155119

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

Wei Li
, Jianxin Zhu
, Yan Chen
, C. S. Ting

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

By using the first-principles electronic and magnetic structure calculations for the iron pnictides EuFe ₂As ₂ and EuFe ₂P ₂, we find that the ground state of EuFe ₂As 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 ₂P 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.

Original language	English
Article number	155119
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	86
Issue number	15
DOIs	https://doi.org/10.1103/PhysRevB.86.155119
State	Published - Oct 10 2012

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10.1103/PhysRevB.86.155119

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title = "First-principles calculations of the electronic structure of iron-pnictide EuFe 2(As,P) 2 superconductors: Evidence for antiferromagnetic spin order",

abstract = "By using the first-principles electronic and magnetic structure calculations for the iron pnictides EuFe 2As 2 and EuFe 2P 2, we find that the ground state of EuFe 2As 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 2P 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.",

author = "Wei Li and Jianxin Zhu and Yan Chen and Ting, \{C. S.\}",

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T1 - First-principles calculations of the electronic structure of iron-pnictide EuFe 2(As,P) 2 superconductors

T2 - Evidence for antiferromagnetic spin order

AU - Li, Wei

AU - Zhu, Jianxin

AU - Chen, Yan

AU - Ting, C. S.

PY - 2012/10/10

Y1 - 2012/10/10

N2 - By using the first-principles electronic and magnetic structure calculations for the iron pnictides EuFe 2As 2 and EuFe 2P 2, we find that the ground state of EuFe 2As 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 2P 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.

AB - By using the first-principles electronic and magnetic structure calculations for the iron pnictides EuFe 2As 2 and EuFe 2P 2, we find that the ground state of EuFe 2As 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 2P 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.

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DO - 10.1103/PhysRevB.86.155119

M3 - Article

SN - 1098-0121

VL - 86

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 15

M1 - 155119

ER -

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

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