Electronic structures and magnetic properties of (Cr, Fe) co-doped 3C-SiC

In this work, the influence of Cr and Mn impurity atoms on the electronic structure and magnetic properties of 3C–SiC was analyzed by carrying out first-principles calculations using the GGA + U method, and the influence of Si vacancies on the co-doped system was also considered. The results showed 3C–SiC systems mono-doped with Cr and Mn atoms to be spin-polarized had total magnetic moments of 3.05 and 5.00 μB, respectively. The ferromagnetic state of each of various (Cr, Mn)-co-doped 3C–SiC systems was determined to be more stable than the antiferromagnetic state, with a magnetization energy of −702.3 meV for the most stable system and a total magnetic moment of about 6.00 μB. Finally, the effect of Si vacancies on the doping system was considered on the basis of (Cr, Mn) co-doping. The introduction of Si vacancies reduced the ferromagnetism of the (Cr, Mn)-co-doped 3C–SiC system. The calculations performed in this research have provided a theoretical basis for using (Cr, Mn)-co-doped 3C–SiC as a spintronic device.

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Effect of Cooling Rate on the Crystal Quality and Crystallization Rate of SiC during Rapid Solidification Based on the Solid–Liquid Model

Guo

Gao

Meng

et al. 2022

Crystals

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The silicon carbide (SiC) that can achieve better electron concentration and motion control is more suitable for the production of high temperature, high frequency, radiation resistance, and high-power electronic devices. However, the fabrication of the high purity single crystal is challenging, and it is hard to observe the structural details during crystallization. Here, we demonstrate a study of the crystallization of single-crystal SiC by the molecular dynamic simulations. Based on several structure analysis methods, the transition of the solid–liquid SiC interface from a liquid to a zinc-blende structure is theoretically investigated. The results indicate that most of the atoms in the solid–liquid interface begin to crystallize with rapid solidification at low cooling rates, while crystallization does not occur in the system at high cooling rates. As the quenching progresses, the number of system defects decreases, and the distribution is more concentrated in the solid–liquid interface. A maximum crystallization rate is observed for a cooling rate of 1010 K/s. Moreover, when a stronger crystallization effect is observed, the energy is lower, and the system is more stable.

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Electronic structures and magnetic properties of (Cr, Fe) co-doped 3C-SiC

Cited by 3 publications

References 48 publications

Influence of Mn and Co doping on optical and magnetic properties in 3C–SiC

Influence of Mn and Co doping on optical and magnetic properties in 3C–SiC

Ferromagnetism in (Cr, Mn)-co-doped 3C–SiC analyzed using density functional theory

Effect of Cooling Rate on the Crystal Quality and Crystallization Rate of SiC during Rapid Solidification Based on the Solid–Liquid Model

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