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- W4383868166 abstract "Point defects play a critical role in the transport properties of Mg3Sb2-based thermoelectric materials. However, the determination of point defects is rather challenging. Herein, Mg3Sb2 single crystals were prepared by the self-flux method with the Sb flux (p-type sample) and Mg flux (n-type sample). The crystal structure as well as the atomic occupancy parameters of these samples were determined by single-crystal and synchrotron powder X-ray diffractions. Comparison between the experimental and calculated Fourier electron density maps generated by single-crystal data indicates the existence of Mg interstitials [1/3, 2/3, 0.38(3)] and vacancies at the Mg2 sites [2/3, 1/3, 0.8653(3)] in the n-type sample and Mg vacancies at both the Mg1 and Mg2 sites in the p-type sample. In addition, differences in the peak positions and intensities of the two types of Mg–Sb vibration modes in Raman spectra were observed between different Mg3Sb2 crystals, which suggests that point defects can impact the vibration modes." @default.
- W4383868166 created "2023-07-12" @default.
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- W4383868166 date "2023-07-10" @default.
- W4383868166 modified "2023-10-17" @default.
- W4383868166 title "Identifying the Point Defects in Single-Crystalline Mg<sub>3</sub>Sb<sub>2</sub>" @default.
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- W4383868166 doi "https://doi.org/10.1021/acs.chemmater.3c01158" @default.
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