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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/4985
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| タイトル: | Electronic structure and linear optical properties of Sr_2CuO_2Cl_2 studied from the first principles calculation |
| 著者: | Weng, Hongming
Wan, Xiangang
Zhou, Jian
Dong, Jinming |
| 発行日: | 2003-09 |
| 出版者: | Springer |
| 誌名: | The European Physical Journal B : Condensed Matter and Complex Systems |
| 巻: | 35 |
| 号: | 2 |
| 開始ページ: | 217 |
| 終了ページ: | 221 |
| DOI: | 10.1140/epjb/e2003-00271-7 |
| 抄録: | First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr_2CuO_2Cl_2, which is a classical low-dimensional antiferromagnet (AFM) charge transfer (CT) insulator. Within the local-spin-density approximation (LSDA) plus the on-site Coulomb interaction U (LADA+U) added on Cu 3d orbitals, our calculated band gap and spin moments are well consistent with the experimental and other theoretical values. The energy dispersion relation agrees well with the angle resolved photoemission measurements. Its linear optical properties are calculated within the electric-dipole approximation. The absorption spectrum is found to agree well with the experimental result. |
| Rights: | This is the author-created version of Springer, Hongming Weng, Xiangang Wan, Jian Zhou and Jinming Dong, The European Physical Journal B : Condensed Matter and Complex Systems , 35(2), 2003, 217-221. The original publication is available at www.springerlink.com, http://dx.doi.org/10.1140/epjb/e2003-00271-7 |
| URI: | http://hdl.handle.net/10119/4985 |
| 資料タイプ: | author |
| 出現コレクション: | z4-10-1. 雑誌掲載論文 (Journal Articles)
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このアイテムのファイル:
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| C10112.pdf | | 265Kb | Adobe PDF | 見る/開く |
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