论文标题
固有缺陷和与FE合金的影响对CO $ _2 $ MNSI的半金属性的影响
Effects of intrinsic defects and alloying with Fe on the half-metallicity of Co$_2$MnSi
论文作者
论文摘要
在存在晶体学缺陷的情况下，CO $ _ {2} $ MNSI的电子结构和半金属间隙，使用连贯的潜在近似和无序的局部力矩方法研究了MN的部分FE取代以及热自旋波动。在存在5 \％CO或MN空缺的情况下，费米水平向下转移到少数旋转率带最大值。与NIMNSB相反，Co $ _ {2} $ MNSI中的两种类型的Mn抗岩缺陷都与宿主磁化强烈交换，并且热自旋波动不会强烈影响半金属差距。 Fe通过FE替换Mn会导致FERMI水平附近的BLOCH光谱函数发生了很大变化，这与刚带的图片强烈偏离。特别是，具有Fe特征的轻带以大约50 \％的浓度越过费米水平。在室温下，最多30 \％的Fe取代会在费米水平上稍微增加自旋极化。
The electronic structure and half-metallic gap of Co$_{2}$MnSi in the presence of crystallographic defects, partial Fe substitution for Mn, and thermal spin fluctuations are studied using the coherent potential approximation and the disordered local moment method. In the presence of 5\% Co or Mn vacancies the Fermi level shifts down to the minority-spin valence-band maximum. In contrast to NiMnSb, both types of Mn antisite defects in Co$_{2}$MnSi are strongly exchange-coupled to the host magnetization, and thermal spin fluctuations do not strongly affect the half-metallic gap. Partial substitution of Mn by Fe results in considerable changes in the Bloch spectral function near the Fermi level, which strongly deviate from the rigid-band picture. In particular, a light band with the Fe character crosses the Fermi level at about 50\% concentration. At room temperature, Fe substitution of up to 30\% slightly increases the spin polarization at the Fermi level.
