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首页> 外文期刊>Physica, B. Condensed Matter >Comparisons of half-metallic results of Al0.75Co0.25Sb diluted magnetic semiconductor with generalized gradient approximation (GGA) and Tran Blaha modified Becke-Johnson (TB_mBJ) potential methods
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Comparisons of half-metallic results of Al0.75Co0.25Sb diluted magnetic semiconductor with generalized gradient approximation (GGA) and Tran Blaha modified Becke-Johnson (TB_mBJ) potential methods

机译：Al0.75Co0.25SB稀释磁半导体的半金属结果与广义梯度近似（GGA）和Tran Blaha改性Becke-Johnson（TB_MBJ）潜在方法的比较

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摘要

Theoretical calculations of Al0.75Co0.25Sb diluted magnetic semiconductor (DMS) were investigated by using both GGA and TB_mBJ methods. First, the energy-volume optimization curves of AlAs and Al0.75Co0.25Sb compounds were plotted and the ferromagnetic (FM) phases were observed to be more energetically stable. The spinup states showed metallic properties while the spin-down states had a semiconductor nature. While these properties did not change, some differences were observed in the band gap values. Fermi energies were calculated as 0.298 and 0.462 R y and band gap values were obtained as 0.229 and 0.855 eV by using GGA and TB_mBJ methods, respectively. The values of the total magnetic moments did not change and they were obtained as 2.00 mu(B)/f.u. in both methods. Finally, the elastic properties of Al0.75Co0.25Sb compound were calculated. According to these results, Al0.75Co0.25Sb compound is a brittle half-metal ferromagnetic material and it is suitable for use in spintronic applications.
机译：Al0.75Co0.25Sb的理论计算稀释磁性半导体（DMS）通过同时使用GGA和TB_mBJ方法进行了研究。首先，Alas和Al0.75Co0.25Sb化合物的能量容量优化曲线绘制和观察铁磁（FM）相更加能量稳定。的起转状态显示金属性质而降速状态有半导体性质。虽然这些属性没有改变，在带隙的值，观察到一些差异。计算费米能量为0.298和0.462 RŸ和带隙值通过使用GGA和TB_mBJ方法，分别得到0.229 0.855和电子伏特。总磁矩的值没有改变并且它们分别得到2.00亩（B）/f.u。在这两种方法。最后，Al0.75Co0.25Sb化合物的弹性性能进行了计算。根据这些结果，Al0.75Co0.25Sb化合物是脆性半金属铁磁性材料，它是适用于自旋电子应用中使用。

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