论文标题
半金属全赫斯勒化合物Co $ _2 $ zal [z = s = sc，ti，v，v，cr，mn，fe]的初始研究；电子相关的作用
Ab initio study of the half-metallic full-Heusler compounds Co$_2$ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations
论文作者
论文摘要
我们研究了采用伪电势的电子带结构方法的CO $ _2 $ ZAL化合物的结构，电子和磁性。化合物的稳定性是通过形成和粘性能量计算确定的。研究了晶格参数变化对化合物电子和磁性特性的影响，并为观察到的行为提供了细致的解释。观察到晶格参数的膨胀和收缩期间，单个自旋磁矩的变化以及总自旋磁矩的稳定性，并尝试了解获得的行为。最后，我们实施DFT+U，以检查其对Co $ _2 $ ZAL化合物的电子和磁性特性的后果。我们发现，对于这些化合物而言，使用DFT+U是合理的，在某些情况下，它会产生不现实的属性。二氧化碳是二氧化碳的例外，其中包括现场相关性后，所需的半金属性恢复。我们解释了为什么在现场相关性对于CO $ _2 $ feal可能很重要，它通过将其比较其他助母子合金，这些合金发现相关性对于解释观察到的磁矩有意义。
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy calculations. The effect of the lattice parameter variation on the electronic and magnetic properties of the compounds is investigated and meticulous explanation is provided for the observed behavior. The variation of the individual spin magnetic moments and the stability of the total spin magnetic moment during the expansion and contraction of the lattice parameter is observed and an attempt is made to understand the obtained behavior. Finally, we implement DFT+U to examine its consequences on the electronic and magnetic properties of the Co$_2$ZAl compounds. We find that the use of DFT+U is not justified for these compounds and in some cases like Co$_2$MnAl it produces unrealistic properties. The exception is Co2FeAl where the desired half-metallicity is restored after the inclusion of on-site correlations. We explain why the on-site correlations might be important for Co$_2$FeAl by comparing it with other Heusler alloys where the correlation was found to be meaningful to explain the observed magnetic moments.
