The displacement effect of a fluorine atom in CaF2 on the band structure

被引：9

作者：

Mir, A. ^{[1
]}

Zaoui, A. ^{[1
]}

Bensaid, D. ^{[2
]}

机构：

[1] Liabes Djillali Univ Sidi Bel Abbes, Computat Phys Lab Mat, Sidi Bel Abbes 22000, Algeria

[2] Univ Ctr Ain Temouchent, Mat Sci Dept, Ain Temouchent, Algeria

来源：

APPLIED SURFACE SCIENCE | 2018年 / 439卷

关键词：

DFT; Luminescence; Colloidal; Metallic; Thin films; CRYSTALS; CALCIUM;

D O I：

10.1016/j.apsusc.2017.12.257

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We obtained the results for each configuration [100], [110] and [111] and each configuration contains two atoms of calcium and four fluorine atoms with lattice type B. This study was made by a code that is based on the DFT called wien2k. The results obtained are in good agreement with the experiment. For CaF2, an important variation of the fluoride ions concentration in CaF2 after displacement has been observed on the map of e-Density. The interpretation of the results is based on the existence of an important number of defects which are created by changing the atomic positions inside of sub lattice. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：1180 / 1185

页数：6

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