Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride

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• 作者：Irina V. Lebedeva^a ; ^{liv_ira@hotmail.com} ; Alexander V. Lebedev^b ; ^{allexandrleb@gmail.com} ; Andrey M. Popov^c ; ^{popov-isan@mail.ru} ; Andrey A. Knizhnik^b ; ^{kniznik@kintechlab.com}
• 关键词：van der Waals interaction ; Density functional theory ; Potential energy surface ; Graphene ; Hexagonal boron nitride
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：45-58
• 全文大小：1357 K
• 卷排序：128

文摘

Common vdW-functionals fail for some properties related to interlayer interaction. PBE-D3(BJ) is the best for ground-state stackings of graphene and boron nitride. vdW-DF2 is the best for modulus for axial compression and out-of-plane vibrations. vdW-DF2 at the equilibrium interlayer distance is optimal for in-plane properties. The PBE-D2 functional is improved for graphene by adjustment of the parameters.