First-Principles Calculations of the Electronic Structure of Tetragonal α-FeTe and α-FeSe Crystals: Evidence for a Bicollinear Antiferromagnetic Order

Fengjie Ma, Wei Ji, Jiangping Hu, Zhong-Yi Lu, and Tao Xiang
Phys. Rev. Lett. 102, 177003 – Published 29 April 2009

Abstract

By the first-principles electronic structure calculations, we find that the ground state of PbO-type tetragonal α-FeTe is in a bicollinear antiferromagnetic order, in which the Fe local moments (2.5μB) align ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe square lattice. This novel bicollinear order results from the interplay among the nearest, the next-nearest, and the next-next-nearest neighbor superexchange interactions, mediated by Te 5p band. In contrast, the ground state of α-FeSe is in a collinear antiferromagnetic order, similar to those in LaFeAsO and BaFe2As2. This finding sheds new light on the origin of magnetic ordering in Fe-based superconductors.

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  • Received 15 October 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.177003

©2009 American Physical Society

Authors & Affiliations

Fengjie Ma1,2, Wei Ji1, Jiangping Hu3, Zhong-Yi Lu1,*, and Tao Xiang4,2,†

  • 1Department of Physics, Renmin University of China, Beijing 100872, China
  • 2Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 3Department of Physics, Purdue University, West Lafayette, Indiana 47907, USA
  • 4Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

  • *zlu@ruc.edu.cn
  • txiang@aphy.iphy.ac.cn

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Vol. 102, Iss. 17 — 1 May 2009

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