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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
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2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2401.13951 |
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| _version_ | 1866916256698859520 |
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| author | Yamaguchi, Tatsuya Higashi, Keisuke Regoutz, Anna Takahashi, Yoshihiro Lazemi, Masoud Che, Qijun de Groot, Frank M. F. Hariki, Atsushi |
| author_facet | Yamaguchi, Tatsuya Higashi, Keisuke Regoutz, Anna Takahashi, Yoshihiro Lazemi, Masoud Che, Qijun de Groot, Frank M. F. Hariki, Atsushi |
| contents | We present a comparative analysis of 1$s$ and 2$p$ core-level hard X-ray photoelectron spectroscopy (HAXPES) spectra in metallic VO$_2$ and CrO$_2$. Even though the V 1$s$ and 2$p$ spectra in VO$_2$ display similar line shapes except the absence or presence of a spin-orbit coupling splitting, the Cr 1$s$ and 2$p$ spectra exhibit distinct main-line shapes. The experimental HAXPES spectra are analyzed by the Anderson impurity model based on the density functional theory + dynamical mean-field theory and a conventional MO$_6$ cluster model. We elucidate the complex interplay between formation of the intra-atomic multiplet and charge transfer effect on the chemical bonding followed by the 1$s$ and 2$p$ core electron excitations. We demonstrate the advantage of the 1$s$ excitations to the routinely-employed 2$p$ excitations for distinguishing between metal-ligand and metal-metal charge transfer contributions in early 3$d$ transition-metal oxides. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_13951 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides Yamaguchi, Tatsuya Higashi, Keisuke Regoutz, Anna Takahashi, Yoshihiro Lazemi, Masoud Che, Qijun de Groot, Frank M. F. Hariki, Atsushi Materials Science Strongly Correlated Electrons We present a comparative analysis of 1$s$ and 2$p$ core-level hard X-ray photoelectron spectroscopy (HAXPES) spectra in metallic VO$_2$ and CrO$_2$. Even though the V 1$s$ and 2$p$ spectra in VO$_2$ display similar line shapes except the absence or presence of a spin-orbit coupling splitting, the Cr 1$s$ and 2$p$ spectra exhibit distinct main-line shapes. The experimental HAXPES spectra are analyzed by the Anderson impurity model based on the density functional theory + dynamical mean-field theory and a conventional MO$_6$ cluster model. We elucidate the complex interplay between formation of the intra-atomic multiplet and charge transfer effect on the chemical bonding followed by the 1$s$ and 2$p$ core electron excitations. We demonstrate the advantage of the 1$s$ excitations to the routinely-employed 2$p$ excitations for distinguishing between metal-ligand and metal-metal charge transfer contributions in early 3$d$ transition-metal oxides. |
| title | Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2401.13951 |