| 查看: 472 | 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
0854求调剂
已经有9人回复
-
材料工程专业日语生求调剂
已经有6人回复
-
071000生物学，一志愿深圳大学296分，求调剂
已经有6人回复
-
调剂
已经有5人回复
-
本科郑州大学，一志愿华东师范大学282求调剂
已经有12人回复
-
一志愿211，化学学硕，310分，本科重点双非，求调剂
已经有8人回复
-
化工学硕 285求调剂
已经有14人回复
-
312求调剂
已经有17人回复
-
生物调剂
已经有6人回复
-
一志愿哈工大，初试329，求环境科学与工程调剂！
已经有9人回复
2楼2012-11-04 20:50:21
