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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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume133Pages:159-166
Subtype期刊论文
AbstractFrom 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.
KeywordMetal Fluoride First-principles Surface Property Density Functional Calculation
DOI10.1016/j.commatsci.2017.03.023
Indexed BySCI
Language英语
WOS IDWOS:000399611200020
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27326
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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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