论文标题
双轴菌株对P掺杂石墨烯和N掺杂硅杂质诱导的磁性的影响：第一原理研究
Effects of biaxial strain on the impurity-induced magnetism in P-doped graphene and N-doped silicene: A first principles study
论文作者
论文摘要
使用超极极化密度的功能计算，研究了双轴应变对P掺杂石墨烯和N掺杂硅（N-硅硅）中杂质诱导的磁化的影响。为三个不同的超级电池尺寸$ 4 \ times 4 $，$ 5 \ times 5 $和$ 6 \ times 6 $执行计算，以模拟三种不同的掺杂剂浓度3.1、2.0和1.4％。对于这两个系统，对于三个研究的浓度，计算出的磁矩为每个杂质原子的1.0 $μ_b$。从对电子结构的分析和总能量作为磁化功能的函数，我们表明了一个描述窄杂质带电子不稳定性的石器型模型，其起源于p-透明烯和n-硅烯中的$ sp $ - 磁性。在双轴应变下，杂质带色散增加，磁矩逐渐减小，随后在中等应变值下磁化的崩溃。因此，我们发现双轴菌株在p-涂纸和N-二硅烯中诱导磁量子相变。
The effects of biaxial strain on the impurity-induced magnetism in P-doped graphene (P-graphene) and N-doped silicene (N-silicene) are studied by means of spin-polarized density functional calculations, using the supercell approach. The calculations were performed for three different supercell sizes $4\times 4$, $5\times 5$, and $6\times 6$, in order to simulate three different dopant concentrations 3.1, 2.0 and 1.4 %, respectively. For both systems, the calculated magnetic moment is 1.0 $μ_B$ per impurity atom for the three studied concentrations. From the analysis of the electronic structure and the total energy as a function of the magnetization, we show that a Stoner-type model describing the electronic instability of the narrow impurity band accounts for the origin of $sp$-magnetism in P-graphene and N-silicene. Under biaxial strain the impurity band dispersion increases and the magnetic moment gradually decreases, with the consequent collapse of the magnetization at moderate strain values. Thus, we found that biaxial strain induces a magnetic quantum phase transition in P-graphene and N-silicene.
