First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces

doi:10.1016/j.commatsci.2017.03.023

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces
	Han, H; Yin, G; Wang, H; Wang, CY; Shao, K; Zhang, W; Dai, JX; Huai, P
	2017
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	133 页码:159-166
文章类型	期刊论文
摘要	From first-principles calculations, we perform a systematic study of the stoichiometric surface morphology of NaF, MgF2 and CaF2 and the associated stability, charge transfer and defective properties. Given the geometries of their low index surfaces, it is found that the surfaces with the lowest surface energies for NaF, MgF2, and CaF2 are (100), (110) and (111) surfaces, respectively. The dependence of surface energies, electrostatic potentials and effective charges on the slab thickness is discussed. Moreover, we demonstrate the broken bond model, which is based on the covalent interactions, is also suitable for ionic fluoride crystals after modification. By setting a fitting parameter k around 0.5, the estimated surface energies are close to the ones by slab modeling for all the 10 surfaces considered in this work. (C) 2017 Elsevier B.V. All rights reserved.
关键词	Metal Fluoride First-principles Surface Property Density Functional Calculation
DOI	10.1016/j.commatsci.2017.03.023
收录类别	SCI
语种	英语
WOS记录号	WOS:000399611200020
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/27326
专题	中科院上海应用物理研究所2011-2018年
推荐引用方式 GB/T 7714	Han, H,Yin, G,Wang, H,et al. First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,133:159-166.
APA	Han, H.,Yin, G.,Wang, H.,Wang, CY.,Shao, K.,...&Huai, P.(2017).First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces.COMPUTATIONAL MATERIALS SCIENCE,133,159-166.
MLA	Han, H,et al."First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces".COMPUTATIONAL MATERIALS SCIENCE 133(2017):159-166.

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