Ab initio investigation of the substitution effects of 2p elements on the electronic structure of gamma-Fe4X (X = B, C, N, and O) in the ground state

作者：dos Santos Antonio Vanderlei^*; Samudio Perez Carlos Ariel

来源：Journal of Materials Research, 2016, 31(2): 202-212.

DOI：10.1557/jmr.2015.394

The ground state properties of gamma-Fe4X (X = B, C, N, and O) were studied by means of the density functional theory. The calculations were performed using the linearized augmented plane wave method as implemented in the Wien2k code. From the equilibrium cohesive energy point of view, all the compounds are ferromagnetic and the stability increases in the following sequence: gamma-Fe4O, gamma-Fe4N, gamma-Fe4B, gamma-Fe4C. The electron density suggests that the chemical bonding in gamma-Fe4X (X = B, C, N, and O) is a mixture of covalent and ionic character that vary in intensity with the X atom. The magnetic moments and hyperfine interactions are clearly and differently affected by the nature of the X atom. The results indicated that there is not a linear relation between the 2p electron number of the X atom and the magnetic properties of the compounds.

• 出版日期2016-1-28