论文标题
一维磁过渡金属氧化物对金属的电子相关性的多重效应
Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
论文作者
论文摘要
我们使用受约束的随机相位近似(CRPA)方法来计算四个一维磁过渡金属原子氧化物xo $ _2 $(x = mn,fe,fe,co,ni)中的四维磁过渡金属原子氧化物(100)。除了对氧化物的预期筛选(即,通过存在金属底物的存在显着降低$ U $值),我们发现对X($ d $)轨道的电子构型(多重)的依赖性很强。原子X获得的每种特定电子构型由O配体以及与IR(100)底物的电荷转移和杂交决定。我们发现MNO $ _2 $和NIO $ _2 $链链展示了两个不同的筛选机制,而COO $ _2 $的情况则介于两者之间。在吸附后,MNO $ _2 $链的电子结构几乎保持不变。因此,在这种制度中,额外的筛选主要由相邻金属表面原子的电子产生。发现NIO $ _2 $/IR(100)的筛选强度取决于吸附状态下的Ni($ D $)配置。 FEO $ _2 $的情况显示出非凡的行为,因为它是在没有金属基板的情况下唯一的绝缘系统,因此它具有最大的$ u $值。但是,通过吸附后的两个筛选效应显着降低了该值。
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the expected screening of the oxide, i.e., a significant reduction of the $U$ value by the presence of the metal substrate, we find a strong dependence on the electronic configuration (multiplet) of the X($d$) orbital. Each particular electronic configuration attained by atom X is dictated by the O ligands, as well as by the charge transfer and hybridization with the Ir(100) substrate. We find that MnO$_2$ and NiO$_2$ chains exhibit two different screening regimes, while the case of CoO$_2$ is somewhere in between. The electronic structure of the MnO$_2$ chain remains almost unchanged upon adsorption. Therefore, in this regime, the additional screening is predominantly generated by the electrons of the neighboring metal surface atoms. The screening strength for NiO$_2$/Ir(100) is found to depend on the Ni($d$) configuration in the adsorbed state. The case of FeO$_2$ shows an exceptional behavior, as it is the only insulating system in the absence of metallic substrate and, thus, it has the largest $U$ value. However, this value is significantly reduced by the two mentioned screening effects after adsorption.