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

Published online by Cambridge University Press:  07 January 2016

Antônio Vanderlei dos Santos  and
Carlos Ariel Samudio Pérez
Antônio Vanderlei dos Santos*
Affiliation:
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
Carlos Ariel Samudio Pérez*
Affiliation:
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
*
a) Address all correspondence to this author. e-mail: vandao@urisan.tche.br
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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 2p electron number of the X atom and the magnetic properties of the compounds.

Keywords

electronic structureferromagneticmagnetic properties

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Articles
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Journal of Materials Research , Volume 31 , Issue 2 , 28 January 2016 , pp. 202 - 212
Copyright
Copyright © Materials Research Society 2016 

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References

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