Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 -: art. no. 180401
Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 -: art. no. 180401
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DOI：
10.1103/physrevb.64.180401
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发表时间：
2001-11-01
影响因子：
3.7
通讯作者：
Asahi, R
中科院分区：
文献类型：
--
作者：
Shishidou, T;Freeman, AJ;Asahi, R
CoS2的半金属性，对于其在自旋电子学应用中的可能用途很重要。在局域自旋密度近似（LSDA）和广义梯度近似（GGA）下，利用密度泛函全势线性缀加平面波方法研究了量子阱的量子化学性质.与早期和我们自己的预测采用LSDA相比，我们发现，CoS2显然是半金属与使用的GGA的交换相关功能。虽然GGA诱导的能带结构的修改是显着的，它们仅限于负责产生半金属性的e（g向下箭头）状态，而所有其他特征与通过LSDA获得的特征相同。我们解决了最近测得的反射率光谱和纠正其基本的光学跃迁的分配。
The half-metallicity of CoS2, important for its possible use in spintronic applications. is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that CoS2 is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the e(g down arrow) state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.