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
ISSN0927-0256
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
DOI10.1016/j.commatsci.2017.03.023
收录类别SCI
语种英语
WOS记录号WOS:000399611200020
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
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
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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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