Abstract
B substituting O in antiferromagnetic Cr2O3 is known to increase the Néel 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 σ∗ and π∗ 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-π* and 1s-σ* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental π* / σ* 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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