Electronic structure and resonant inelastic x-ray scattering in the mixed 3d-5d transition-metal oxides Sr3CuIrO6, Sr3CuPtO6, and Sr3ZnIrO6

IF 1.8 4区物理与天体物理 Q2 SPECTROSCOPY Journal of Electron Spectroscopy and Related Phenomena Pub Date : 2023-12-16 DOI:10.1016/j.elspec.2023.147416

V.N. Antonov , D.A. Kukusta , L.V. Bekenov

引用次数: 0

Abstract

We have investigated the electronic and magnetic properties of one-dimensional Sr $_{3}$ CuIrO $_{6}$ , Sr $_{3}$ ZnIrO $_{6}$ , and Sr $_{3}$ CuPtO $_{6}$ oxides within the density-functional theory (DFT) using the generalized gradient approximation while taking into account strong Coulomb correlations (GGA+ $U$ ) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The strong spin–orbit coupling (SOC) in these oxides splits the $t_{2 g}$ -type manifold into a lower $j_{e f f}$ = 3/2 quartet and an upper $j_{e f f}$ = 1/2 doublet. The $j_{e f f}$ = 1/2 band is almost completely given by linear combinations of $d_{5 / 2}$ states. The occupied $j_{e f f}$ = 3/2 band is dominated by $d_{3 / 2}$ states with some weight of $d_{5 / 2}$ states. We have investigated theoretically the resonant inelastic x-ray scattering (RIXS) spectra at the Ir and Pt $L_{3}$ edges in Sr $_{3}$ CuIrO $_{6}$ , Sr $_{3}$ ZnIrO $_{6}$ , and Sr $_{3}$ CuPtO $_{6}$ . The experimentally measured RIXS spectrum of Sr $_{3}$ CuIrO $_{6}$ possesses a sharp feature below 1.3 eV corresponding to transitions within the Ir $t_{2 g}$ levels. The excitation located from 3 eV to 5 eV is due to $t_{2 g}$ $\to$ $e_{g}$ transitions. The next two high energy structures appear due to $d - d$ transitions between the charge transfer Ir 5 $d_{ct}$ states and $t_{2 g}$ and $e_{g}$ states. The theoretically calculated RIXS spectra of Sr $_{3}$ ZnIrO $_{6}$ and Sr $_{3}$ CuIrO $_{6}$ at the Ir $L_{3}$ edges are very similar due to the similarity of their energy band structures. The RIXS spectrum at the Pt $L_{3}$ edge of Sr $_{3}$ CuPtO $_{6}$ significantly differs from the corresponding spectra at the Ir $L_{3}$ edge of Sr $_{3}$ CuIrO $_{6}$ and Sr $_{3}$ ZnIrO $_{6}$ . There are not any intra- $t_{2 g}$ transitions in Sr $_{3}$ CuPtO $_{6}$ due to fully occupied $t_{2 g}$ states. Besides, there are additional 5 $d_{Cu}$ $\to$ $e_{g}$ transitions, where the 5 $d_{Cu}$ states are derived from the tails of the Cu 3 $d$ states inside the Pt atomic spheres.

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3d-5d过渡金属混合氧化物Sr3CuIrO6、Sr3CuPtO6和Sr3ZnIrO6的电子结构和共振非弹性X射线散射

我们在全相对论自旋极化狄拉克线性松饼锡轨道带状结构方法的框架内，利用广义梯度近似，同时考虑强库仑相关性（GGA+U），在密度泛函理论（DFT）中研究了一维 Sr3CuIrO6、Sr3ZnIrO6 和 Sr3CuPtO6 氧化物的电子和磁学性质。这些氧化物中的强自旋轨道耦合（SOC）将 t2g 型流形分裂为下 jeff = 3/2 四重带和上 jeff = 1/2 二重带。jeff = 1/2带几乎完全由d5/2态的线性组合构成。被占据的 jeff = 3/2 波段主要由 d3/2 状态组成，其中有一定比重的 d5/2 状态。我们从理论上研究了 Sr3CuIrO6、Sr3ZnIrO6 和 Sr3CuPtO6 中 Ir 和 Pt L3 边缘的共振非弹性 X 射线散射（RIXS）光谱。实验测量到的 Sr3CuIrO6 的 RIXS 光谱在 1.3 eV 以下有一个尖锐的特征，对应于 Ir t2g 水平内的跃迁。位于 3 eV 至 5 eV 的激发是由于 t2g→eg 转换。接下来的两个高能结构是由于电荷转移 Ir 5dct 态与 t2g 和 eg 态之间的 d-d 转换而产生的。由于能带结构的相似性，Sr3ZnIrO6 和 Sr3CuIrO6 在 Ir L3 边缘的 RIXS 理论计算光谱非常相似。Sr3CuPtO6 在铂 L3 边沿的 RIXS 光谱与 Sr3CuIrO6 和 Sr3ZnIrO6 在铱 L3 边沿的相应光谱明显不同。Sr3CuPtO6 中没有任何 t2g 内跃迁，这是因为 t2g 态被完全占据。此外，Sr3CuPtO6 中还存在额外的 5dCu→eg 转变，其中 5dCu 态来自铂原子球内 Cu 3d 态的尾部。

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来源期刊

Journal of Electron Spectroscopy and Related Phenomena 物理-光谱学

CiteScore

3.30

自引率

5.30%

发文量

审稿时长

60 days

期刊介绍： The Journal of Electron Spectroscopy and Related Phenomena publishes experimental, theoretical and applied work in the field of electron spectroscopy and electronic structure, involving techniques which use high energy photons (>10 eV) or electrons as probes or detected particles in the investigation.