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 | |
刊名 | COMPUTATIONAL MATERIALS SCIENCE |
2017 | |
卷号 | 133页码:159-166 |
关键词 | Metal Fluoride First-principles Surface Property Density Functional Calculation |
ISSN号 | 0927-0256 |
DOI | 10.1016/j.commatsci.2017.03.023 |
文献子类 | 期刊论文 |
英文摘要 | 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. |
语种 | 英语 |
WOS记录号 | WOS:000399611200020 |
内容类型 | 期刊论文 |
源URL | [http://ir.sinap.ac.cn/handle/331007/27326] |
专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017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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