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Interlayer exchange interaction driven topological phase transition in antiferromagnetic electride Gd2O

Shuyuan Liu1, Chongze Wang1, Hyunsoo Jeon1, Jeehoon Kim2, and Jun-Hyung Cho1,3,*

  • 1Department of Physics, Research Institute for Natural Science, and Institute for High Pressure at Hanyang University, Hanyang University, 222 Wangsimni-ro, Seongdong-Ku, Seoul 04763, Republic of Korea
  • 2Department of Physics, Pohang University of Science and Technology, Pohang 37673, Republic of Korea
  • 3Asia Pacific Center for Theoretical Physics (APCTP), Pohang-si, Gyeongsangbuk-do 37673, Republic of Korea

  • *Corresponding author: chojh@hanyang.ac.kr

Phys. Rev. B 105, L041406 – Published 13 January, 2022

DOI: https://doi.org/10.1103/PhysRevB.105.L041406

Abstract

Based on first-principles calculations, we discover a two-dimensional (2D) layered antiferromagnetic (AFM) electride Gd2O, where anionic excess electrons exist in the interstitial spaces between positively charged cationic layers. It is revealed that each cationic layer composed of three-atom-thick Gd-O-Gd stacks has in-plane ferromagnetic and out-of-plane AFM superexchange interactions between the localized Gd 4f spins through O 2p orbitals. Interestingly, the interlayer superexchange mediated by the hybridized Gd 5d and interstitial-s-like states involves intimate couplings between the spin, lattice, and charge degrees of freedom, thereby inducing simultaneous magnetic, structural, and electronic phase transitions. The resulting ground state with the simple hexagonal lattice hosts massless Dirac fermions protected by nonsymmorphic magnetic symmetry, as well as massive Dirac fermions. We thus demonstrate that the anionic excess electrons in AFM Gd2O play an important role in the emergence of Dirac semimetal states, therefore offering an intriguing interplay between 2D magnetic electrides and topological physics.

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