Characterization of the crystal structure, chemical bonds, and magnetism of CrB2 using a combinatorial strategy of experiments and theoretical calculations. (IMAGE)
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The structure and bonding of CrB2 were performed by combining theoretical calculations and experimental validations. Theoretically, DOS, electron density difference maps, EELS, etc. of CrB2 were predicted from first-principles calculations based on density functional theory. Experimentally, atomic-resolution HADDF, ABF, EDS images and ELNES were obtained by aberration corrected transmission electron microscopy coupled with EELS accessory. The hysteresis loop of CrB2 was measured by VSM. The present work is important for understanding the structure-property relationship of CrB2 and other TMB2.
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Journal of Advanced Ceramics, Tsinghua University Press
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