Abstract
The first-principles calculations were conducted to investigate the effect of Fe doping in different positions on the electronic structure, chemical bonds and dielectric properties of o -Mn 7 C 3 . In contrast with pure o -Mn 7 C 3 , the reduced density of states at the Fermi level and the increased peak separation between both sides of the Fermi level are observed in Fe-doped o -Mn 7 C 3 , suggesting that Fe doping enhances the covalency of C Mn bonds and yet weakens the metallicity of o -Mn 7 C 3 . Moreover, Fe doping causes a red shift of the dielectric properties. In microwave field, the interband transition of 3d electrons is apt to take place. • The reduced density of states at the Fermi level is observed in Fe-doped o -Mn 7 C 3 . • The relative complex permittivity is mainly related to C Mn and C Fe bonds. • Fe doping causes a red shift of the dielectric properties. • The interband transition of 3d electrons is apt to take place in microwave fields.
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