Magnetic and Electronic Properties of β-Graphyne Doped with Rare-Earth Atoms

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2019,（7）
• 页码范围: 61-65
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/0256-307X/36/7/076101

摘要

Structural,electronic and magnetic properties of La-,Ce-,Pr-,Nd-,Pm-,Sm-and Eu-doped β-graphyne are investigated by comprehensive ab initio calculation based on density functional theory.The adsorption energies indicate that the dopings are suitable.The dopedβ-graphyne undergoes transition from semiconductor to metal.Furthermore,the doping of Nd,Pm,Sm and Eu atoms can induce magnetization.The results are useful for spintronics and the design of future electronic devices.