| 查看: 454 | 回复: 1 | ||
贝芷苡铜虫 (小有名气)
|
[求助]
磁性计算
|
|
the picture shows the calculated local density of states (LDOS) for the carbon dopant and the neighboring Zn atoms. Strong coupling between the carbon s and p orbitals and the s orbital of Zn can be seen. The interaction causes the carbon 2s orbital around 9 eV and the carbon 2p orbital near 2.3 eV to split. The spin-up bands are fully occupied while the spin-down bands are partially filled, resulting in a magnetic moment of 2.02B per carbon dopant. The magnetic moment is mainly contributed by the carbon p orbitals (0.85B), while each of the neighboring Zn atoms and second nearest neighboring oxygen atoms also contribute a small part (0.11B and 0.05B, respectively), suggesting the Zn-C system as the origin of magnetism in C-doped ZnO. The estimated formation energy of the CO defect is 5.3 eV, with respect to bulk ZnO and an isolated carbon atom. Similar calculations on carbon substitution for Zn and interstitial carbon showed that they do not result in magnetism 红字部分中的数据值怎么得来的？  3.jpg |
回复此楼» 猜你喜欢
投稿返修后收到这样的回复，还有希望吗
已经有7人回复
-
压汞仪和BET测气凝胶孔隙率
已经有4人回复
-
博士申请都是内定的吗？
已经有14人回复
-
博士申请
已经有3人回复
-
谈谈两天一夜的“延安行”
已经有13人回复
-
氨基封端PDMS和HDI反应快速固化
已经有11人回复
-
之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？
已经有11人回复
-
论文投稿求助
已经有4人回复
-
Applied Surface Science 这个期刊。有哪位虫友投过的能把word模板发给我参考一下嘛
已经有3人回复
-
投稿精细化工
已经有6人回复
2楼2012-11-04 20:50:21