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| Main Authors: | , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2401.00412 |
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| _version_ | 1866911947670159360 |
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| author | Sakakura, Terutoshi Ishikawa, Yoshihisa Kishimoto, Shunji Takenaka, Yasuyuki Tanaka, Kiyoaki Miyasaka, Shigeki Tokura, Yoshinori Noda, Yukio Ishizawa, Nobuo Sagayama, Hajime Yamamoto, Hajime Kimura, Hiroyuki |
| author_facet | Sakakura, Terutoshi Ishikawa, Yoshihisa Kishimoto, Shunji Takenaka, Yasuyuki Tanaka, Kiyoaki Miyasaka, Shigeki Tokura, Yoshinori Noda, Yukio Ishizawa, Nobuo Sagayama, Hajime Yamamoto, Hajime Kimura, Hiroyuki |
| contents | The theoretically observable limit of electron density distribution by single-crystal X-ray diffraction is discussed. When F_{orb} and δF are defined as, respectively, the partial structure factor for an orbital and the deviation of the observed F from the true F, the accuracy of electron density attributable to F_{orb} is chiefly determined by the number of reflections satisfying the condition F_{orb}/F > δF/F. Since F_{orb}/F, which is generally small for crystals with large F(0,0,0), is constant under a given set of experimental conditions, δF/F must be reduced to increase the number of reflections satisfying F_{orb}/F > δF/F. The present paper demonstrates how to reduce δF mathematically and experimentally, and the following topics are covered: the Poisson statistics, accumulation of errors in the data collection and reduction procedure, multiple diffraction, conversion error from F^2 to F in refinement programs, which is unavoidable when the input quantities have different dimension from F, weighting of reflections, and tips. For demonstration, observation of the electron density of the Ti-3d^1 orbital in YTiO_3 by synchrotron single-crystal X-ray diffraction is presented. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_00412 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Toward the theoretically observable limit of electron density distribution by single-crystal synchrotron X-ray diffraction: The case of orbitally ordered Ti-3d^1 in YTiO_3 Sakakura, Terutoshi Ishikawa, Yoshihisa Kishimoto, Shunji Takenaka, Yasuyuki Tanaka, Kiyoaki Miyasaka, Shigeki Tokura, Yoshinori Noda, Yukio Ishizawa, Nobuo Sagayama, Hajime Yamamoto, Hajime Kimura, Hiroyuki Materials Science The theoretically observable limit of electron density distribution by single-crystal X-ray diffraction is discussed. When F_{orb} and δF are defined as, respectively, the partial structure factor for an orbital and the deviation of the observed F from the true F, the accuracy of electron density attributable to F_{orb} is chiefly determined by the number of reflections satisfying the condition F_{orb}/F > δF/F. Since F_{orb}/F, which is generally small for crystals with large F(0,0,0), is constant under a given set of experimental conditions, δF/F must be reduced to increase the number of reflections satisfying F_{orb}/F > δF/F. The present paper demonstrates how to reduce δF mathematically and experimentally, and the following topics are covered: the Poisson statistics, accumulation of errors in the data collection and reduction procedure, multiple diffraction, conversion error from F^2 to F in refinement programs, which is unavoidable when the input quantities have different dimension from F, weighting of reflections, and tips. For demonstration, observation of the electron density of the Ti-3d^1 orbital in YTiO_3 by synchrotron single-crystal X-ray diffraction is presented. |
| title | Toward the theoretically observable limit of electron density distribution by single-crystal synchrotron X-ray diffraction: The case of orbitally ordered Ti-3d^1 in YTiO_3 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.00412 |