论文标题
相位稳定性和晶格扭曲对电子性质和二氧化二级铁质合金的半金属铁磁性的影响：一项从头算研究
Phase stability and the effect of lattice distortions on electronic properties and half-metallic ferromagnetism of Co2FeAl Heusler alloy: An ab initio study
论文作者
论文摘要
普遍梯度近似中的密度功能理论计算用于研究二氧化碳的基态。各种磁性构型被认为可以找到其最稳定的相位。二氧化碳的铁磁基态以5.70Å的优化晶格常数在能量上观察到。此后，该系统在均匀和不均匀的菌株下进行，以查看它们对自旋极化（P）和半金属性的影响。在本研究中考虑了自旋轨道耦合的效果。半金属性（和100％p）仅在均匀菌株下保留在0到 +4％，而负菌株的迅速下降到16％，从-1％开始降至-6％。我们发现，在四方扭曲下，当前系统仅对立方体情况保留了半金属性（100％p）。失去半金属性的主要原因是由于频带在费米水平方面的转移所致。我们还讨论了这些结果对SpinTronics设备的影响。
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic ground state of the Co2FeAl is energetically observed with an optimized lattice constant of 5.70 Å. Thereafter, the system was subjected under uniform and non-uniform strains to see their effects on spin polarization (P) and half-metallicity. The effect of spin orbit coupling is considered in the present study. Half-metallicity (and 100 % P) is only retained under uniform strains started from 0 to +4%, and dropped rapidly from 90% to 16% for the negative strains started from -1% to -6%. We find that the present system is much sensitive under tetragonal distortions as half-metallicity (and 100% P) is preserved only for the cubic case. The main reason for the loss of half-metallicity is due to the shift of the bands with respect to the Fermi level. We also discuss the influence of these results on spintronics devices.
