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liuhongge1

木虫 (小有名气)


[交流] 【求助】vacuum energy

work function is calculated as the follow:
where Evac and EF are vacuum energy and Fermi energy,
respectively. The vacuum energy is estimated by averaging the
electrostatic potential over the middle plane of the vacuum layers

请高人指点下vacuum energy 在CASTEP中怎么计算的,O(∩_∩)O谢谢
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wangth08

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zzy870720z(金币+2):谢谢提供 2010-11-12 16:59:10
bingmou(金币+1):不错,很详细 2010-11-12 17:00:46
liuhongge1(金币+2): 2010-11-12 17:06:36
引用回帖:
Originally posted by liuhongge1 at 2010-11-12 16:45:48:
work function is calculated as the follow:
where Evac and EF are vacuum energy and Fermi energy,
respectively. The vacuum energy is esti ...

这个真空能好像需要自己找的,不过新版本可以直接计算出来,我可以给你个参考文献。First-principles study of the surface energy and work function of III-V semiconductor compounds PHYSICAL REVIEW B 75, 235322 2007�
2楼2010-11-12 16:54:33
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liuhongge1

木虫 (小有名气)


引用回帖:
Originally posted by wangth08 at 2010-11-12 16:54:33:


这个真空能好像需要自己找的,不过新版本可以直接计算出来,我可以给你个参考文献。First-principles study of the surface energy and work function of III-V semiconductor compounds PHYSICAL RE ...

你好,我用的是4.1的MS,能教教我怎么找真空能吗?
3楼2010-11-12 17:07:47
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zuozhijun5134

至尊木虫 (文坛精英)


我想问问费米能这么算啊?
4楼2010-11-13 10:43:17
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