24小时热门版块排行榜

返回列表

当前主题已经存档。

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 zhxd86 的 54 个金币，回帖就立即获得 1 个金币，每人有 1 次机会

zhxd86

银虫 (正式写手)

应助: 4 (幼儿园)
金币: 477.1
散金: 786
红花: 3
帖子: 457
在线: 145.2小时
虫号: 448006
注册: 2007-11-01
性别: GG
专业: 半导体材料

[交流] 【求助】关于LDA+U算光学性质和定性研究相分离

最近投了一篇文章，整的我相当崩溃，审稿人两次拒掉，编辑两次给了修改机会，但是我现在真的不知道怎么改才能满足他的要求了。回复信12页，补充材料8页。真的是没法改。LDA+U算吸收谱效果本来就很差，可是审稿人硬说是非常好。事实上，我用LDA+U根本就没法收敛，所以才用了GGA+scissor。GW方法根本不可能使用在这种将近100个原子的体系中，杂化泛函也是计算量超大，而且是这种强关联体系。今天专门写信问了业界的几个大牛，都是说LDA+U不好，可是审稿人非要说好，我专门做了，结果得出来还是不好。我真不知道怎么回复他了，怎么改才能让他满意呢。

In their response, the authors included additional technical details that were important to understand the calculations and presented more arguments to support their conclusions.好像是表扬，其实是暗藏杀机！
I am afraid, however, that the arguments do not sufficiently address the main deficiencies of the paper, namely the interpretation of the 3.8 eV peak and the stability of the doped systems. One expects that if the band gap of the material is X.X eV then the relevant optical emission processes will occur around this energy. It is questionable whether carriers will be at sufficiently high energies above the band edges to emit at 3.8 eV. 我的跃迁比实验值大了0.4eV，被他抓住不放了。可是事实是，别的方法得到的误差在1-2eV左右。我给他写了12页的信，估计就没怎么看。

Moreover, regarding the absorption, one expects that the LDA+U absorption spectrum is more accurate that GGA+scissors, since it corrects for the position of the d levels. 又来了，那倒是给点提示啊，为什么我就算的效果那么差呢？别的大牛也说不行，怎么你就说行呢？不理解了。
The resolution used in the calculation of the absorption spectra is too coarse to see the details of the spectrum around the band gap energy. The discrepancy between LDA+U and experiment could be due ! to excitonic effects.不太了解了。

Regarding the structural stability of the system, the authors argue on the relative stability of the systems based on the relative lattice relaxations upon doping. This, however, does not address in a quantitative way whether the alloy is stable against phase separation and/or clustering. 这个倒是有点意思，他说最优化的结构释放还不行，还得研究相分离什么的。兄弟姐妹门谁能告诉我怎么来定量说明体系是否发生了相变呢，是否可以完善下呢。

It is my impression that the main conclusion of the paper is a qualitative demonstration that XXX while the interpretation of the quantitative findings (XXX, stability of alloys) is questionable.大家帮帮我吧。、

第一是方法问题，怎么弄。
第二是稳定性，怎么alloy is stable against phase separation and/or clustering。

一年的工作得到别的认可怎么就这么难呢。大家给我提意见啊

[ Last edited by zhxd86 on 2010-2-19 at 20:08 ]

回复此楼