We report electronic and magnetic properties of full Heusler Pd₂TiIn based on first principles calculations. This compound has been variously characterized as magnetic or non-magnetic. We use first principles calculations with accurate methods to reexamine this issue. We find that ideal ordered Heusler Pd₂TiIn remains non-magnetic, in accord with prior work. However, we do find that it is possible to explain the magnetism seen in experiments through disorder and in particular we find that site disorder can lead to moment formation in this compound. In addition, we find an alternative low energy cubic crystal structure, which will be of interest to explore experimentally.

我们基于第一原理计算报告了完整的Heusler Pd ₂ TiIn的电子和磁性。该化合物已被不同地表征为磁性或非磁性的。我们使用第一原理计算和准确的方法来重新检查该问题。我们发现理想的有序Heusler Pd ₂ TiIn仍保持非磁性，这与先前的工作一致。但是，我们确实发现可以通过无序现象来解释在实验中看到的磁性，特别是我们发现位点无序现象可能导致该化合物中矩的形成。此外，我们发现了一种替代性的低能立方晶体结构，这将在实验中引起人们的兴趣。