自支撑$γ$ -Ce（111）中磁死层的从头计算
Ab initio prediction of magnetically dead layers in freestanding $γ$-Ce(111)
摘要：
众所周知，掺杂$α$ -Ce的表面是磁性有序的，即，$γ$样。于是人们可以推测，与先前的理论预测一致，$γ$ -Ce也可以在其表面表现出甚至更强的增强的$γ$样磁有序。尽管如此，我们的结果表明磁性$γ$ -Ce的（111）-表面既不是自旋也不是轨道极化的，即，类似$α$。因此，我们预测，与倾向于在其自由表面产生磁有序$γ$样薄层的磁性$α$-相相反，磁性$γ$ -相倾向于形成$α$样死层.这项研究解释了$γ$ -Ce（$α$ -Ce）的抑制（促进）表面磁矩，显示了纳米级如何通过在铈的同构$α$ -和$γ$ -相中从本体到表面逆转物理性质。我们预测使用我们的独立表面的结果，一个典型的不反应和非扩散基板可以显着影响铈薄膜的磁性表面相比，大多数的不相关的薄膜和强相关的过渡金属。我们的研究结果表明，$α$ -Ce（111）的磁表面力矩可以突然消失，通过增加在一个典型的非反应性和非扩散性基板与铈覆盖层的界面处的晶格失配。
英文摘要：
It is well known that the surface of nonmagnetic $α$-Ce is magnetically ordered, i.e., $γ$-like. One then might conjecture, in agreement with previous theoretical predictions, that the $γ$-Ce may also exhibit at its surfaces even more strongly enhanced $γ$-like magnetic ordering. Nonetheless, our result shows that the (111)-surfaces of magnetic $γ$-Ce are neither spin nor orbitally polarized, i.e., $α$-like. Therefore, we predict, in contrast to the nonmagnetic $α$-phase which tends to produce magnetically ordered $γ$-like thin layers at its free surfaces, the magnetic $γ$-phase has a tendency to form $α$-like dead layers. This study, which explains the suppressed (promoted) surface magnetic moments of $γ$-Ce ($α$-Ce), shows that how nanoscale can reverse physical properties by going from bulk to the surface in isostructural $α$- and $γ$-phases of cerium. We predict using our freestanding surface results that a typical unreactive and non-diffusive substrate can dramatically influence the magnetic surface of cerium thin films in contrast to most of the uncorrelated thin films and strongly correlated transition metals. Our result implies that magnetic surface moments of $α$-Ce(111) can be suddenly disappeared by increasing lattice mismatch at the interface of a typical unreactive and non-diffusive substrate with cerium overlayers.
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