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valenhou001

至尊木虫 (职业作家)

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专业: 凝聚态物性 II ：电子结构

[交流] 这篇评论文章值得初学者学习一下以免以后犯类似的问题已有17人参与

今天偶尔在PCCP上看到这样的一篇评论文章：
Phys. Chem. Chem. Phys., 2014, Advance Article
Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3” by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424–1429
J. Even*a, L. Pedesseaua and C. Katanb
aUniversité Européenne de Bretagne INSA, FOTON UMR 6082, 35708 Rennes, France. E-mail: jacky.even@insa-rennes.fr
bCNRS, Institut des Sciences Chimiques de Rennes, UMR 6226, 35042 Rennes, France
http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp55006k

评论点： 1. 相对论效应对Pb等重元素的重要性。
2. 即使普通的DFT泛函(如GGA,以及衍生的+范德瓦耳斯力修正)给出的带隙值与实验值很接近，也有可能是碰巧的。需要理解其深层次的原因。
3. Bader charge分析时需要注意的地方。

被评论的文章如下：
http://pubs.rsc.org/En/content/articlehtml/2014/cp/c3cp54479f
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3
Yun Wang,a Tim Gould,b John F. Dobson,b Haimin Zhang,a Huagui Yang,ac Xiangdong Yaob and Huijun Zhao*ad*
Corresponding authors
a Centre for Clean Environment and Energy, and Griffith School of Environment, Griffith University, Gold Coast, QLD 4222, Australia
E-mail: h.zhao@griffith.edu.au
b Queensland Micro- and Nanotechnology Centre, Nathan Campus, Griffith University, QLD 4111, Australia
c Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China
d Key Laboratory of Materials Physics, Hefei Key Laboratory of Nanomaterials and Nanotechnology, Institutes of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
Phys. Chem. Chem. Phys., 2014,16, 1424-1429
DOI: 10.1039/C3CP54479F

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