Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT plus U Calculations
Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT plus U Calculations
复制标题
DOI：
10.1021/jp307408u
复制
发表时间：
2012-12-20
影响因子：
3.7
通讯作者：
Sun, L. Z.
中科院分区：
文献类型：
--
作者：
He, Junjie;Ma, Shuang Ying;Sun, L. Z.
利用密度泛函理论（DFT）系统地研究了单3d过渡金属（TM）原子（V、Cr、Mn、Fe、Co和Ni）吸附石墨二炔（GDY）和石墨炔（GY）的电子和磁性。研究发现TM-GDY/GY的电子结构对TM 3d轨道的在位库仑能值敏感。使用DFT+U方法并在计算中准确考虑电子相关性至关重要。通过使用线性响应方法，我们能够确定所有TM吸附原子的U-eff值。我们发现TM原子的吸附不仅有效地调节了GDY/GY体系的电子结构，而且还引入了优异的磁性能，例如自旋极化半半导体。这种调制源于TM吸附原子和GDY/GY片之间的电荷转移以及TM原子内s、p和d轨道的电子重新分布。我们的结果表明，TM 吸附的 GDY/GY 是自旋电子学的优秀候选者。
The electronic and magnetic properties of single 3d transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT). It is found that the electronic structures of TM-GDY/GY are sensitive to the value of the on-site Coulomb energy for the TM 3d orbital. It is crucial to use DFT+U method and accurately account for the electron correlation in the calculations. By using linear response method, we are able to determine the U-eff value for all TM adatom. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system but also introduces excellent magnetic properties, such as spin-polarized half-semiconductor. Such modulation originates from the charge transfer between TM adatom and GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.