| Abstrakt: |
The first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped FeC, in comparison to those of pure FeC and CrC. The obtained results show that the thermodynamic stability of Cr-doped FeC becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of FeC, FeCrC(g), and FeCrC(s) are respectively 21.36 μ/cell, 16.92 μ/cell, and 17.62 μ/cell, and in FeCrC(g) and FeCrC(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of FeCrC(s)>CrC>FeCrC(g)>FeC. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution to the dielectric properties. [ABSTRACT FROM AUTHOR] |
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