Abstract Localized surface magnetism in materials with non-magnetic bulk is a subject of considerable interest. In particular, in the case of strained transition metal overlayers on transition metals substrates, the interaction overlayer-substrate can lead to a fascinating magnetic behavior where the competition between strain and hybridization controls spin-polarized states. In this work, we have studied the structural, electronic, and magnetic properties of V overlayers on W(100). We report full potential linearized augmented plane wave (FLAPW) calculations, within the local density approximation (LDA), the generalized gradient approximation (GGA) and the hybrid functional B3LYP for the exchange-correlation part of the total energy, including spin-orbit coupling. A magnetic to non-magnetic transition was found in the surface layer as a function of the number of atomic vanadium layers. For the monolayer and bilayer cases, we found that the strong hybridization between the overlayer 3 d -orbitals and the substrate 5 d -orbitals define the characteristics of the surface density of states, resulting in a magnetic moment of 1.06 μ B , 1.42 μ B , 1.21 μ B and 0.53 μ B , 1.07 μ B , 0.71 μ B at the surface layer of 1 V / W ( 100 ) and 2 V / W ( 100 ) in the LDA, GGA and B3LYP, respectively. In contrast, for 3V/W(100), the surface density of states presents a strong localization due to the strain generated by the substrate; in this case, the magnetism disappears. The effects of the strain and the hybridization of the 3 d - 5 d orbitals of the overlayer-substrate on the local electronic band structure of the surface layers are discussed.

中文翻译：

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W(100) 上钒覆盖层的表面磁性

摘要 具有非磁性体的材料中的局部表面磁性是一个相当有趣的主题。特别是，在过渡金属基底上的应变过渡金属覆盖层的情况下，覆盖层 - 基底的相互作用可以导致迷人的磁性行为，其中应变和杂化之间的竞争控制自旋极化状态。在这项工作中，我们研究了 W(100) 上 V 覆盖层的结构、电子和磁特性。我们报告了全势线性增强平面波 (FLAPW) 计算，在局部密度近似 (LDA)、广义梯度近似 (GGA) 和混合函数 B3LYP 内用于总能量的交换相关部分，包括自旋轨道耦合. 在表面层中发现磁性到非磁性转变，作为原子钒层数的函数。对于单层和双层情况，我们发现上层 3 d -轨道和基底 5 d -轨道之间的强杂化定义了表面态密度的特征，导致磁矩为 1.06 μ B 、1.42 μ B LDA、GGA 和 B3LYP 中 1 V/W (100) 和 2 V/W (100) 的表层分别为 1.21 μ B 和 0.53 μ B、1.07 μ B、0.71 μ B。相比之下，对于 3V/W(100)，由于衬底产生的应变，态的表面密度呈现出强烈的局域化；在这种情况下，磁性消失了。