闪锌矿Ga1-xCrxN铁磁性的密度泛函理论

Ferromagnetism in cubic Ga1-xCrxN by density functional calculations

  • 摘要: 采用基于密度泛函的第一性原理方法计算了闪锌矿GaN掺Cr的电子结构和磁性。考虑不同掺杂浓度和位置,计算结果表明,Ga1-xCrxN呈现铁磁基态,Cr原子间是铁磁性耦合并团簇于N原子,Cr原子与最近邻N原子为反铁磁性耦合。我们采用双交换机制解释了磁性来源和机制。计算结果和最近闪锌矿GaN掺Cr的实验结果吻合。

     

    Abstract: We report the results of a theoretical study of magnetic coupling between Cr atoms doped in cubic GaN.The calculations are within the framework of density functional theory.By varying the concentration of doped Cr atoms and the sites they occupy,the electronic structure and magnetic properties of Cr-doped cubic GaN are calculated.It is found that the ferromagnetic phase of Ga1-xCrxN is energetically the most preferable state irrespective of the concentration and site occupation of the Cr atom.Cr atoms cluster around N and couple ferromagnetically,while the neighboring N atom is antiferromagnetically coupled to the Cr spin in the zinc blende Ga1-xCrxN.The origin of the ferromagnetism in the Cr-doped cubic GaN can be understood by double-exchange mechanism.The calculated results are consistent with the recent experimental discovery of ferromagnetism in Cr-doped GaN single cubic phase.

     

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