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lison4

金虫 (小有名气)

[求助] 关于ZnO的氧空位的这三种类型的疑问 已有1人参与

查文献说ZnO的氧空位有这三种类型,没看懂是怎么分出来的啊,还有它的不同电荷是怎么得出来的?
如图,谢谢大家!

关于ZnO的氧空位的这三种类型的疑问
11.png
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lison4

金虫 (小有名气)

送红花一朵
???????:
4?: Originally posted by jpchou at 2016-11-09 19:52:27
?~ ????????@???
??_??"????п?е?????λ??????????λ??"???@????????
?????????~ ?@??????????λ???l????N??
?@????λ??????A?? "????" ???? "?o???"
?????@?? ...

?????л????????????????????????лл???

????С???IOS?????
5楼2016-11-09 19:55:42
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jpchou

专家顾问 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
lison4(蛋蛋小童鞋代发): 金币+30, 谢谢参与,小木虫鼓励积极回答问题者 2016-11-09 17:59:53
???????ZnO??????λ?????????????????????????????????
> ????N?
   ?@??????? ZnO with one O vacancy ??Y??
   ???????y????
   ???????Y???????@?????????
   ?.... ????N?


???????????????????ó??????
> VASP ?????????^ NELECT ???????y??????
   ??????w????????
2楼2016-11-09 17:02:31
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lison4

金虫 (小有名气)

???????:
2?: Originally posted by jpchou at 2016-11-09 17:02:31
???????ZnO??????λ?????????????????????????????????
> ????N?
   ?@??????? ZnO with one O vacancy ??Y??
   ???????y????
   ???????Y???????@?????????
   ?.... ????N?


...

лл??????????п?е?????λ??????????λ????????????????????????????????????

????С???IOS?????
3楼2016-11-09 17:52:54
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jpchou

专家顾问 (著名写手)

???????:
3?: Originally posted by lison4 at 2016-11-09 17:52:54
лл??????????п?е?????λ??????????λ????????????????????????????????????
...

?~ ????????@???
??_??"????п?е?????λ??????????λ??"???@????????
?????????~ ?@??????????λ???l????N??
?@????λ??????A?? "????" ???? "?o???"
?????@???D???f
??????????о??@????λ??
?????λ?A??? "?o???"   (?@????????N?????? 0, +1, +2)
??~ ???l????N??
??D?п??????????????? (0) ?Y?????l?? relaxation (inward 12%)
???@????λ?????????? (+1)????Y?????l?? relaxation (outward 2%)
????????? (+2) ????Y?????l?? relaxation (outward 23%)
?????? energy level ??@???D??

?@????Y?????????????z???????Y???????? 0 or +1 or +2

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4楼2016-11-09 19:52:27
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