DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl3 crystal
文献类型：期刊论文
| 作者 | Ning, Lixin1; Zhang, Lingyu1; Hu, Liusen2; Yang, Fang1; Duan, Changkui3; Zhang, Yongfan4 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2011-05-25 |
| 卷号 | 23页码:7 |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/0953-8984/23/20/205502 |
| 英文摘要 | We present herein a calculation of crystal-field (CF) parameters for the lanthanide ions in the LaCl3 crystal, using the density functional theory-based orbital-free embedding formalism in conjunction with the effective Hamiltonian method. The calculated values for the second-and fourth-rank CF parameters agree fairly well with the experimental data. It is found that the effect of ligand polarization plays a crucial role in determining the sign and magnitude of the second-rank CF parameters, while the effect of Pauli repulsion between 4f electrons and the ligands is important for the fourth-rank CF parameters. The usefulness of the present approach is illustrated by a study of the relative preference of Eu3+ occupation on the two distinct Pb2+ sites in the KPb2Cl5 crystal. The computational approach and results discussed in this work are useful for a better understanding and simulation of the CF effect in the lanthanide-containing systems. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; AUGMENTED-WAVE METHOD ; LIGAND-FIELD ; SPLITTING ENERGIES ; KPB2CL5 ; SUBTERMS ; EXCHANGE ; TERMS |
| 资助项目 | NSFC[10804001] ; NSFC[11074315] ; NSFC[90922022] ; SRF for ROCS ; SEM ; Anhui Normal University of China |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000290212300013 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | NSFC ; SRF for ROCS ; SEM ; Anhui Normal University of China |
| 源URL | [http://119.78.100.186/handle/113462/34944]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Ning, Lixin |
| 作者单位 | 1.Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui, Peoples R China 2.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China 3.Chongqing Univ Post & Telecommun, Inst Modern Phys, Chongqing 400065, Peoples R China 4.Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ning, Lixin,Zhang, Lingyu,Hu, Liusen,et al. DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl3 crystal[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23:7. |
| APA | Ning, Lixin,Zhang, Lingyu,Hu, Liusen,Yang, Fang,Duan, Changkui,&Zhang, Yongfan.(2011).DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl3 crystal.JOURNAL OF PHYSICS-CONDENSED MATTER,23,7. |
| MLA | Ning, Lixin,et al."DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl3 crystal".JOURNAL OF PHYSICS-CONDENSED MATTER 23(2011):7. |
入库方式： OAI收割
来源：近代物理研究所
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