Ab initio investigation of the substitution effects of 2p elements on the electronic structure of γ-Fe_4X (X = B, C, N, and O) in the ground state

Antonio Vanderlei dos Santos; Carlos Ariel Samudio Perez

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Ab initio investigation of the substitution effects of 2p elements on the electronic structure of γ-Fe_4X (X = B, C, N, and O) in the ground state

机译：从头开始研究2p元素在基态下对γ-Fe_4X（X = B，C，N和O）电子结构的取代作用

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The ground state properties of γ-Fe_4X (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-Fe_4O, γ-Fe_4N, γ-Fe_4B, γ-Fe_4C. The electron density suggests that the chemical bonding in γ-Fe_4X (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.

机译：利用密度泛函理论研究了γ-Fe_4X（X = B，C，N和O）的基态性质。使用在Wien2k代码中实现的线性化增强平面波方法执行计算。从平衡内聚能的观点来看，所有化合物都是铁磁性的，并且稳定性按以下顺序增加：γ-Fe_4O，γ-Fe_4N，γ-Fe_4B，γ-Fe_4C。电子密度表明，γ-Fe_4X（X = B，C，N和O）中的化学键是共价和离子性质的混合物，其强度随X原子而变化。 X原子的性质明显且不同地影响了磁矩和超精细相互作用。结果表明，X原子的2p电子数与化合物的磁性能之间不存在线性关系。

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来源
《Journal of Materials Research》 |2016年第2期|202-212|共11页
作者
Antonio Vanderlei dos Santos; Carlos Ariel Samudio Perez;
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作者单位

Ciencias Exatas e da Terra, Universidade Regional Integrada do Alto Uruguai e das Missoes - URI Campus Santo Angelo, CEP 98802-470 Santo Angelo, Rio Grande do Sul, Brazil;

Instituto de Ciencias Exatas e Geociencias, Universidade de Passo Fundo - UPF Campus de Passo Fundo, CEP 99001-970 Passo Fundo, Rio Grande do Sul, Brazil;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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正文语种 eng
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Ab initio investigation of the substitution effects of 2p elements on the electronic structure of γ-Fe_4X (X = B, C, N, and O) in the ground state

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