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½ñÌìż¶ûÔÚPCCPÉÏ¿´µ½ÕâÑùµÄһƪÆÀÂÛÎÄÕ£º 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¨C1429 J. Even*a, L. Pedesseaua and C. Katanb aUniversit¨¦ Europ¨¦enne 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 ÆÀÂ۵㣺 1. Ïà¶ÔÂÛЧӦ¶ÔPbµÈÖØÔªËØµÄÖØÒªÐÔ¡£ 2. ¼´Ê¹ÆÕͨµÄDFT·ºº¯(ÈçGGA,ÒÔ¼°ÑÜÉúµÄ+·¶µÂÍß¶ú˹Á¦ÐÞÕý)¸ø³öµÄ´øÏ¶ÖµÓëʵÑéÖµºÜ½Ó½ü£¬Ò²ÓпÉÄÜÊÇÅöÇɵġ£ÐèÒªÀí½âÆäÉî²ã´ÎµÄÔÒò¡£ 3. Bader charge·ÖÎöʱÐèҪעÒâµÄµØ·½¡£ ±»ÆÀÂÛµÄÎÄÕÂÈçÏ£º 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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