3d 过渡金属-碳单层材料的电子结构与磁性的第一性原理研究
首发时间:2016-12-19
摘要:基于第一性原理方法研究了3d 过渡金属-碳二元单层材料的结构与性质。经过结构优化,获得了TM-C单层材料的晶体结构。报告了V、Cr、Mn、Fe四种过渡金属元素与碳组合形成单层材料时具有铁磁性或者反铁磁性。并以Cr-C单层材料为例,分析了TM-C单层材料中的电子相互作用形式及其磁性来源。本文工作将为过渡金属与碳组成的二元体系中磁性行为的研究提供理论支持。
关键词: 凝聚态物理 过渡金属-碳单层材料 磁性 第一性原理
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Electronic structure and magnetic properties of the TM-C monolayer by the first principles
Abstract:The structure and magnetic properties of 3d transition metal-carbon monolayers were investigated by the first-principles method. The crystal structure and magnetic properties of TM-C monolayers were obtained by optimizing structures. The magnetism appeared in four kinds of monolayer formed by carbon with transition metal element V, Cr, Mn or Fe. Furthermore, the electron interactions in the TM-C monolayer and the origin of magnetic have also been analyzed. This work will promote the research of magnetic behaviors in transition-metals-carbon binary systems.
Keywords: Condensed matter physics TM-C monolayer magnetim;first - principle
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No.4713939116553814****
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3d 过渡金属-碳单层材料的电子结构与磁性的第一性原理研究
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