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雪花舞剑

木虫 (小有名气)

[交流] 帮忙翻译一句理论计算专业用语

有关使用理论计算得到材料带隙为何比实验值低的解释原因:
The underestimation of the band gap by the LDA was relatively smaller than the usual values in semiconductors, about 50%. This may result from an error cancellation with an increase of the conduction-band energy
around G because of a self-interaction energy that should be involved in the flat or localized valence bands
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yjmaxpayne

木虫 (正式写手)

The underestimation of the band gap by the LDA was relatively smaller than the usual values in semiconductors, about 50%.
使用LDA方法计算导致的对于带隙的低估相对于通常在半导体中的值小了大约50%。
This may result from an error cancellation with an increase of the conduction-band energy round G because of a self-interaction energy that should be involved in the flat or localized valence bands
这样的情况可能是由于在Gamma点附近由于本应该包括在平整或局域加带内的自相互作用能量使得导带能量的升高而导致的。
3楼2007-07-16 07:53:08
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sapala

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2楼2007-06-23 22:12:42
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