Semiempirical study on the valences of Cu and bond covalency in Y1-xCaxBa2Cu3O6+y
文献类型：期刊论文
| 作者 | Wu, ZJ ; Meng, QB ; Zhang, SY |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 1998 |
| 卷号 | 58期号:2页码:958 |
| 关键词 | OXYGEN-CONTENT SUPERCONDUCTIVITY IONICITIES CRYSTAL TC SUSCEPTIBILITIES CALCIUM SYSTEM CA |
| ISSN号 | 0163-1829 |
| 通讯作者 | Wu, ZJ (reprint author), Chinese Acad Sci, Changchun Inst Appl Chem, Changchun 130022, Peoples R China. |
| 中文摘要 | The valences of Cu and bond covalencies in Y1-xCaxBa2Cu3O6+y, have been investigated using complex chemical bond theory, This theory is the generalization of Phillips, Van Vechten, Levine, and Tanaka's scheme. The results indicate that the valences of Cu(1) and Cu(2) in our calculation agree well with those obtained by the bond valence sum method. The valences of Cu(1) and Cu(2) in our calculation also suggest that the holes introduced by Ca substitution only reside in CuO2 planes and there is a competing mechanism for the hole density in CuO2 planes between,Ca doping and oxygen depletion. These conclusions are in satisfactory agreement with experiments. The calculated ordering of covalencies is Cu(1)-O(4)>Cu(1)-O(1)>Cu(2)-O(2,3)>Cu(2)-O(1)>Ca-O>Y-O similar to Ba-O, regardless of the Ca doping level and oxygen content. [S0163-1829(98)03325-6]. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/52477]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wu, ZJ,Meng, QB,Zhang, SY. Semiempirical study on the valences of Cu and bond covalency in Y1-xCaxBa2Cu3O6+y[J]. PHYSICAL REVIEW B,1998,58(2):958. |
| APA | Wu, ZJ,Meng, QB,&Zhang, SY.(1998).Semiempirical study on the valences of Cu and bond covalency in Y1-xCaxBa2Cu3O6+y.PHYSICAL REVIEW B,58(2),958. |
| MLA | Wu, ZJ,et al."Semiempirical study on the valences of Cu and bond covalency in Y1-xCaxBa2Cu3O6+y".PHYSICAL REVIEW B 58.2(1998):958. |
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来源：物理研究所
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