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

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Abstract

The ground state properties of γ-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: γ-Fe4O, γ-Fe4N, γ-Fe4B, γ-Fe4C. The electron density suggests that the chemical bonding in γ-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 2 p electron number of the X atom and the magnetic properties of the compounds.

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Authors and Affiliations

  1. Ciências Exatas e da Terra, Universidade Regional Integrada do Alto Uruguai e das Missões, URI Campus Santo Ângelo, CEP 98802-470, Santo Ângelo, Rio Grande do Sul, Brazil

    Antônio Vanderlei dos Santos

  2. Instituto de Ciências Exatas e Geociências, Universidade de Passo Fundo, UPF Campus de Passo Fundo, CEP 99001-970, Passo Fundo, Rio Grande do Sul, Brazil

    Carlos Ariel Samudio Pérez

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  1. Antônio Vanderlei dos Santos
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  2. Carlos Ariel Samudio Pérez
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Correspondence to Antônio Vanderlei dos Santos.

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dos Santos, A.V., Samudio Pérez, C.A. Ab initio investigation of the substitution effects of 2 p elements on the electronic structure of γ-Fe4X (X = B, C, N, and O) in the ground state. Journal of Materials Research 31, 202–212 (2016). https://doi.org/10.1557/jmr.2015.394

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