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Role of Al atom on structural and magnetic properties of β-SiC:Cr

机译：Al原子对β-SiC：Cr的结构和磁性的影响

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摘要

The electronic structure, magnetic properties and also the bonding mechanism of the pure SiC and compounds SiC:Cr and SiC:Cr:Al have been studied using the Quantum SPRESSO Software within the density-functional theory (DFT). β-SiC, which is a nonmagnetic semiconductor, has more applications in industry. For the magnetic property, it is alloyed with transition metal. One of the transition metal is chromium. The calculations showed that its alloy at both Si site and C site (SiC:Cr) changes the physical properties of the host material and contributes in the molecular bond. It is seen that if the Al atom was doped in the compounds, SiC:Cr will produce hole carriers and the magnetic properties will thus increase to the considerable values due to the mediation effect. The magnetic property will create the up and down spin band gap to filter carriers. The charge density distribution illustrates that the Al atom has the atomic behavior in the compounds Sic:Cr:Al and does not contribute in the molecular bond. For comparison, the calculations were performed for the pure β-SiC.
机译：在密度泛函理论（DFT）中使用Quantum SPRESSO软件研究了纯SiC与化合物SiC：Cr和SiC：Cr：Al的电子结构，磁性以及键合机理。 β-SiC是一种非磁性半导体，在工业上具有更多的应用。为了磁性，它与过渡金属合金化。过渡金属之一是铬。计算表明，其在Si部位和C部位的合金（SiC：Cr）改变了基质材料的物理性质并有助于分子键合。可以看出，如果将Al原子掺杂在化合物中，则SiC：Cr将产生空穴载流子，并且由于介导作用，磁性能将因此增加到相当大的值。磁性将产生上下自旋带隙以过滤载流子。电荷密度分布说明，Al原子在化合物Sic：Cr：Al中具有原子行为，并且不参与分子键合。为了比较，对纯β-SiC进行了计算。

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