论文标题

用于旋转型应用的过渡金属掺杂SCN的电子和磁性

Electronic and magnetic properties of transition-metal doped ScN for spintronics applications

论文作者

Benissad, Fares, Houari, Abdesalem

论文摘要

由对氮化物作为Spintronics应用的材料的持续兴趣激励,我们研究了使用磁过渡金属元素(T = Cr,Mn,Fe,Co,Co和Ni)掺杂的影响,对硝化扫描统计的半导体电子性质。使用密度与广义梯度近似(GGA)以及PBE0R混合功能(确切交换的混合混合不同),两种不同的掺杂量为25 \%($ \ rm SC_ {0.75} t_ {0.75} t_ {0.25} n $)和10 \%($ \%sc_ sc_ $ sc_ n $ sc_} n $ sc_ {0.9} 0.11} 0.0.9} t_ {0.9} t_ 0.9} t_ {0.9。与参考化合物SCN相比,这是这样做的,重点是鉴定半金属或半导体铁磁基态的候选者。在GGA中,只有$ \ rm sc_ {0.75} cr_ {0.25} n $和$ \ rm sc_ {0.75} mn_ {0.25} n $分别是半导体和半金属的。混合功能更改的使用极大地变化了这些发现,其中$ \ rm sc_ {0.75} fe(co,ni)_ {0.25} n $变为半米和$ \ rm sc_ {0.75} cr(mn)_ {0.25} n $均两种半束缚。但是,假设抗磁性顺序的其他计算表明,$ \ rm sc_ {0.75} cr_ {0.25} n $是该系列中唯一的化合物,它优先于抗铁磁(和半导体)基态。对于较低的浓度,$ \ rm sc_ {0.9} t_ {0.1} n $,已经预测了类似的结果,并且发现所有掺杂的氮化物都偏爱铁磁基态而不是抗fiferromagnetic。

Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium nitride. Using density functional together with the generalized gradient approximation (GGA) as well as PBE0r hybrid functional (with different mixing of the exact exchange), two different doping amounts 25\% ($\rm Sc_{0.75}T_{0.25}N$) and 10\% ($\rm Sc_{0.9}T_{0.1}N$) have been investigated. This is done in comparison to the reference compound ScN with a strong focus on identifying candidates for half-metallic or semiconducting ferromagnetic ground states. Within GGA, only $\rm Sc_{0.75}Cr_{0.25}N$ and $\rm Sc_{0.75}Mn_{0.25}N$ are found to be semiconducting and half-metallic, respectively. The use of hybrid functional changes drastically these finding, where $\rm Sc_{0.75}Fe(Co,Ni)_{0.25}N$ become half-metals and $\rm Sc_{0.75}Cr(Mn)_{0.25}N$ are found both semiconductors. However, additional calculations assuming antiferromagnetic ordering revealed that $\rm Sc_{0.75}Cr_{0.25}N$ is the only compound of this series, which prefers an antiferromagnetic (and semiconducting) ground state. For the lower concentration, $\rm Sc_{0.9}T_{0.1}N$, similar results have been predicted, and all the doped nitrides are found to prefer ferromagnetic ground state over an antiferromagnetic one.

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