Effect of electron and hole doping on magnetic properties of zinc-blende SrC and BaC from first principles

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• 作者：Shengjie Dong^a ; Hui Zhao^a ; ^b ; ^{naihuizhao@gmail.com} ; ^{naihuizhao@yahoo.com.cn}
• 关键词：First-principles ; Zinc-blende carbide ; Electronic structure ; Magnetic moment ; Charge doping ; Orbital population
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2012
• 期刊代码：31_03048853
• 类别：ph
• 出版时间：August, 2012
• 卷：324
• 期：16
• 页码：2588-2592
• 文件大小：547 K

摘要

First-principles density functional calculations are employed to investigate the effect of electron and hole doping on the equilibrium geometric, magnetic and electronic structure of hypothetical SrC and BaC compounds with the zinc-blende (ZB) crystal structure. Magnetic moments, lattice constants and orbital populations are calculated as a function of doping level. The calculations predict that the geometric, magnetic properties and electronic structure of these compounds are changed drastically upon electron and hole doping.