4.8 Article

Boron structure evolution in magnetic Cr2O3 thin films

期刊

MATERIALS TODAY PHYSICS
卷 27, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.mtphys.2022.100753

关键词

Site -selective doping; Magnetic thin films; Transition metal oxides; Electron energy loss spectroscopy; Density functional theory

资金

  1. National Key Research and Development Program of China [2018YFB0703603, 2019YFA0704903]
  2. National Natural Science Foundation of China [22005230, 11834012, 52130203, 52102298]
  3. Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory [XHT2020-004]

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The local structures of B in B doped Cr2O3 thin films were investigated using electron energy loss spectroscopy and first-principles calculations. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice.
B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations.

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