Theory of relativistic photoemission for correlated magnetic alloys: LSDA + DMFT study of the electronic structure of Ni $_{x}$ Pd $_{1 − x}$
Theory of relativistic photoemission for correlated magnetic alloys: LSDA + DMFT study of the electronic structure of Ni $_{x}$ Pd $_{1 − x}$
复制标题
相关磁合金的相对论光电发射理论：Ni $_{x}$ Pd $_{1 − x}$ 电子结构的 LSDA + DMFT 研究
DOI：
10.1103/physrevb.82.024411
复制
发表时间：
2010
影响因子：
3.7
通讯作者：
H. Ebert
中科院分区：
文献类型：
--
作者：
J. Braun;J. Minár;F. Matthes;C. Schneider;H. Ebert
电子关联在确定固态系统的性质中起着重要的作用，特别是在存在窄带的情况下。在金属间合金中，相关效应的强度以及电子结构的细节取决于组分的浓度、它们的相互作用以及化学有序度。虽然这样一个系统的电子结构可以方便地研究光电子能谱，光谱的解释是不平凡的。为了使定量分析的化学无序系统的光电子能谱中的相关效应，因此，我们将动态平均场理论在完全相对论版本的层-Korringa-Kohn-Rostoker理论和治疗的结果内的相对论一步模型的光电子能谱推广到磁性合金的情况下。我们的分析仪允许研究复杂的层状结构，如薄膜和多层膜，以及几乎自然地结合现实的表面势垒。我们将我们的理论应用于磁性合金系统NixPd 1 −x 001的光电发射数据，并证明了处理这个复杂系统需要最先进的光电发射理论。在一个大的合金浓度范围内的比较为我们提供了一种手段，以解开合金化和相关效应的影响。
Electronic correlations play an important role in determining the properties of solid state systems, in particular, in the presence of narrow bands. In intermetallic alloys the strength of correlation effects and, thus, the details of the electronic structure depend on the concentration of the constituents, their interactions, and the degree of chemical order. Although the electronic structure of such a system can be conveniently studied by photoelectron spectroscopy, the interpretation of the spectra is nontrivial. To enable a quantitative analysis of chemically disordered systems showing correlation effects in photoemission spectroscopy we therefore incorporate dynamical mean-field theory in the fully relativistic version of layer-Korringa-Kohn-Rostoker theory and treat the results within the relativistic one-step model of photoemission generalized to the magnetic alloy case. Our ansatz allows the study of complex layered structures like thin films and multilayers and an almost naturally incorporation of a realistic surface barrier potential. We apply our theory to photoemission data of the magnetic alloy system NixPd1−x 001 and demonstrating that state-of-the-art photoemission theory is required to deal with this complex system. The comparison over a large alloy concentration range provides us with a means to disentangle the influence of alloying and correlation effects.