4.6 Article

Emerging two-dimensional magnetism in nonmagnetic electrides Hf2X (X = S, Se, Te)

Journal

PHYSICAL REVIEW B
Volume 105, Issue 22, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.105.L220401

Keywords

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Funding

  1. National Research Foundation of Korea (NRF) - Korean Government [2022R1A2C1005456]
  2. National Natural Science Foundation of China [12074099]
  3. KISTI Supercomputing Center through the Strategic Support Program [KSC-2022-CRE-0073]
  4. National Research Foundation of Korea [2022R1A2C1005456] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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The surface ferromagnetism of nonmagnetic layered electrides Hf2X leads to strongly spin-polarized topological surface states, demonstrating the entanglement between anionic electrons, 2D magnetism, and band topology.
Recent experimental discoveries of two-dimensional (2D) magnets have triggered intense research activities to search for atomically thin magnetic systems. Using first-principles calculations, we predict the emergence of 2D magnetism in the monolayers (MLs), few layers, and surfaces of nonmagnetic layered electrides Hf2X (X = S, Se, Te) consisting of three-atom-thick Hf -X-Hf stacks. It is revealed that each bulk Hf2X hosts a quantum state of Dirac nodal lines with a high density of states arising from Hf-5d cationic and interlayer anionic electrons around -0.9 eV below the Fermi level E-F. However, for the MLs, few layers, and surfaces of Hf2X, such hybridized states are shifted toward E-F to generate van Hove singularities, leading to a Stoner instability. The resulting surface ferromagnetism gives rise to strongly spin-polarized topological surface states at Hf2X(001), demonstrating that anionic electrons, 2D magnetism, and band topology are entangled with each other. Our findings will open different perspectives for the discovery of 2D magnets via exploiting surface effects in nonmagnetic layered electrides.

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