纯ZrCo $_2$ Sn Heusler化合物和铌掺杂ZrCo的正电子湮没谱
Positron annihilation spectroscopy for the pure and Niobium doped ZrCo$_2$Sn Heusler compound
摘要：
我们在密度泛函理论下，采用广义梯度近似（GGA）及其扩展GGA+U，对最近预测的ZrCo $_2$ Sn-Weyl Heusler化合物进行了自旋极化二维角关联湮没辐射（2D-ACAR）计算.我们确认，在GGA+U方法中，揭示了一对Weyl点，并且通过掺杂铌，对于组成Nb $_{0.3}$ Zr $_{0.7}$ Co $_2$ Sn，Weyl点达到费米能级。我们的2D-ACAR结果表明了外尔点的存在，然而，在目前的计算中，它是不确定的，如果在费米能级的拖尾可以归因于正电子波函数。
英文摘要：
We perform spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR) calculations for the recently predicted ZrCo$_2$Sn-Weyl Heusler compound within the density functional theory using the generalized gradient approximation (GGA) and its extension GGA+U. We confirm that within the GGA+U method, a pair of Weyl-points are revealed, and that by doping with Niobium, for the composition Nb$_{0.3}$Zr$_{0.7}$Co$_2$Sn, the Weyl points are reaching the Fermi level. Our 2D-ACAR results indicate the existence of the Weyl points, however, within the present calculation, it is uncertain if the smearing at the Fermi level can be attributed to the positron wave function.
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