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专业: 凝聚态物性 II ：电子结构

[求助] 求助：关于通过态密度估算电子转移

看到文献中有这样的一段分析：As for Ti, the PDOS for Fe on the H site !Fig. 7" shows that there is covalent bonding and hybridization between 3d states and graphene states. The spin-up 3d states of Fe are occupied and are split into two main peaks plus a broad band spanning several eV. The spin-down 3d states of Fe also consist of two main peaks, one at EF, as well as broad features. The spin-up and spin-down 4s states lie approximately 0.4 and 1.1 eV above EF.
The DOS illustrates that approximately two electrons are shifted from the 4s states in atomic Fe to the spin-down 3d states in the Fe-graphene system.
问：The DOS illustrates that approximately two electrons are shifted from the 4s states in atomic Fe to the spin-down 3d states in the Fe-graphene system.
怎么知道大约两个电子从4s态转移到了3d态？重点在于，怎么知道是2个？0.4+1.1？还是通过费米能级处的y轴截距？又怎么知道从4s转移到了3d态（单从态密度图上看，不要从理论上说）？
请各位大侠赐教

Fe吸附于石墨烯Spin-down.jpg

Fe吸附于石墨烯Spin-up.jpg

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10楼: Originally posted by fyuewen at 2013-12-12 15:56:32
尽管作者会说是The DOS illustrates that approximately two electrons are shifted from the 4s states in atomic Fe to the spin-down 3d states in the Fe-graphene system.
但是，十分肯定的是，但用肉眼看DOS ...

多谢大侠指教

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