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  Two-dimensional intrinsic ferromagnetic monolayer transition metal oxyhydroxide

Chen, H., Tang, P., & Li, J. (2021). Two-dimensional intrinsic ferromagnetic monolayer transition metal oxyhydroxide. Physical Review B, 103(19): 195402. doi:10.1103/PhysRevB.103.195402.

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PhysRevB.103.195402.pdf (Publisher version), 2MB
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Supplemental_Material.pdf (Supplementary material), 3MB
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"The Supplemental Material includes the results of phonon calculation and band structure calculation for monolayer TMOOHs. And it also includes the explanation of expression of d-orbitals and Tc."
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https://dx.doi.org/10.1103/PhysRevB.103.195402 (Publisher version)
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 Creators:
Chen, H.1, Author
Tang, P.2, 3, 4, Author              
Li, Jia1, 5, Author
Affiliations:
1Institute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, ou_persistent22              
2School of Materials Science and Engineering, Beihang University, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free Electron Laser Science, ou_persistent22              
5Guangdong Provincial Key Laboratory of Thermal Management Engineering and Materials, Tsinghua Shenzhen International Graduate School, Tsinghua University, ou_persistent22              

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 Abstract: Using density functional theory within the generalized gradient approximation, we predict that monolayer vanadium oxyhydroxide (VOOH) and chromium oxyhydroxide (CrOOH) are two-dimensional (2D) ferromagnetic semiconductors. These two kinds of oxyhydroxides possess excellent thermal and dynamical stability as the free-standing 2D monolayer films. Our results show that the monolayer VOOH and CrOOH remain ferromagnetic ordering with the critical temperature up to ∼100K, and the ferromagnetic ordering is due to a superexchange interaction in the near -90 V(Cr)-O-V(Cr) bonds in monolayer VOOH(CrOOH). However, the different occupancy of d electrons between the V3+ and Cr3+ ions gives rise to the different axes or planes of easy magnetization and the different magnetic anisotropy energies between the monolayer VOOH and CrOOH. Our study demonstrates that monolayer transition metal oxyhydroxides could be one category of testing ground for the investigation of 2D ferromagnets.

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Language(s): eng - English
 Dates: 2021-04-212021-01-182021-04-212021-05-042021-05-15
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.103.195402
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 103 (19) Sequence Number: 195402 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008