4.6 Article

A multiferroic iron arsenide monolayer

期刊

NANOSCALE ADVANCES
卷 4, 期 5, 页码 1324-1329

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d1na00805f

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资金

  1. National Key Research and Development Program of China [2019YFA0705400]
  2. National Natural Science Foundation of China [11772153, 22073048, 21903063]
  3. Research Fund of State Key Laboratory of Mechanics and Control of Mechanical Structures [MCMS-E0420K01]
  4. Natural Science Foundation of Jiangsu Province [BK20190018]
  5. Priority Academic Program Development of Jiangsu Higher Education Institutions

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Iron arsenide (FeAs) monolayers are known as a key component for building iron-based superconductors. In this study, we predict that the FeAs monolayer is a highly stable and multiferroic material with coexisting ferroelasticity and antiferromagnetism.
Iron arsenide (FeAs) monolayers are known as a key component for building iron-based superconductors. Here, we predict by first-principles calculations that the FeAs monolayer is a highly stable and multiferroic material with coexisting ferroelasticity and antiferromagnetism. The ferroelasticity entails a reversible elastic strain of as large as 18% and an activation barrier of 20 meV per atom, attributed to a weak hybridization between Fe d and As p orbitals. The local moments of Fe atoms are oriented out-of-plane, so that the magnetic ordering is weakly coupled to the structural polarization. Interestingly, fluorination of the FeAs monolayer can align the local moments in parallel and reorient the easy axis along the in-plane direction. As such, the fluorinated FeAs monolayer is potentially a long-sought multiferroic material that enables a strong coupling between ferroelasticity and ferromagnetism.

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