Electronic Band Structure and Structural Properties of Zircon Nitride Chloride
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- Sugimoto Haruka
- Department of Quantum Matter, ADSM, Hiroshima University
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- Oguchi Tamio
- Department of Quantum Matter, ADSM, Hiroshima University
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Structural parameters of β-ZrNCl with SmSI and YOF types are determined by first-principles total-energy and atomic-force calculations. Obtained structural parameters for SmSI-type ZrNCl are in good agreement with the experimental ones. Differences between the optimized parameters for YOF-type ZrNCl and experimental ones for YOF-type Li0.16ZrNCl show significant Li-doping effects on distances of the nearest N–N and Zr–Cl atoms and flatness of double Zr–N layers. Electronic band structures for the optimized crystal structure as well as the observed one are compared and discussed in conjunction to the structural difference. A1g phonon modes are evaluated from the force constants calculated and found to be rather insensitive to structural type and Li doping.
収録刊行物
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 73 (10), 2771-2776, 2004
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390001204188345984
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- NII論文ID
- 110001979203
- 210000105084
- 130004538579
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2004JPSJ...73.2771S
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 7121100
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可