| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561892 | Computational Materials Science | 2012 | 6 Pages |
Abstract
⺠Studying geometrical structures of the OH impurities in the (1 1 1) BaF2 surface. ⺠Showing the atomic relaxations, electronic structures, band-gap and surface effect for the energetically most favorable configuration. ⺠According to our knowledge, it is the first time that we studied surface OH impurities in BaF2 by using DFT method.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
H. Shi, R. Jia, R.I. Eglitis,