碳掺杂Mgn−2Mn2On簇的铁磁性稳定性

IF 1.4 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

International Journal of Computational Materials Science and Engineering Pub Date : 2021-09-25 DOI:10.1142/s2047684121500226

Rabin Acharya, Nirajan Pant, B. Rahaman, M. Yadav

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引用次数: 0

摘要

我们提出了基于密度泛函理论的第一性原理研究Mn掺杂Mg的磁性[公式：见正文]Mn2On团簇。发现Mn掺杂的MgnOn团簇表现出反铁磁有序。我们证明了铁磁态可以通过在氧位与碳共掺杂来稳定。我们的研究表明，由于C掺杂而产生的空穴是铁磁性稳定的原因。

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Stabilization of ferromagnetism in carbon doped Mgn−2Mn2On clusters

We present density functional theory-based first principles study of magnetic properties of Mn-doped Mg[Formula: see text]Mn2On clusters. Mn-doped MgnOn clusters are found to exhibit antiferromagnetic order. We show that ferromagnetic state can be stabilized by codoping with carbon at oxygen site. Our study suggests that the holes created due to C doping are responsible for the stabilization of ferromagnetism.

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来源期刊

International Journal of Computational Materials Science and Engineering MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

2.10

自引率

15.40%

发文量