Relaxation mechanism of nonpolar (1100) and (1120) surfaces of zinc oxide: ab initio calculations
| dc.contributor.author | Usseinov, A.B. | |
| dc.contributor.author | Akilbekov, A.T. | |
| dc.contributor.author | Dauletbekova, A.K. | |
| dc.date.accessioned | 2019-05-15T08:48:14Z | |
| dc.date.available | 2019-05-15T08:48:14Z | |
| dc.date.issued | 2013 | |
| dc.description.abstract | This paper presents ab initio calculations of non polar (1100) and (1120) surfaces of zinc oxide. It is shown that the (1120) surface more stable than the (1100) surface. Electronic relaxation causes redistribution of charge across the surface, where a considerable covalent contribution to chemical bonding is observed. Analysis of vertical ionic displacements showed a typical relaxation picture: after slab relaxation the surface Zn ions are displaced inwards to the slab center, whereas O ions are slightly shifted in the same direction, thus, the anions lies above the cations that usually observed for metal-oxide surfaces. | ru_RU |
| dc.identifier.citation | Usseinov A.B. Relaxation mechanism of nonpolar (1100) and (1120) surfaces of zinc oxide: ab initio calculations/ A.B. Usseinov, A.T. Akilbekov, A.K. Dauletbekova //Eurasian Physical Technical Journal. - 2013.- Vol. 10, No.1(19).- P.24-30 | ru_RU |
| dc.identifier.issn | 1811-1165 | |
| dc.identifier.uri | https://rep.buketov.edu.kz//handle/data/5879 | |
| dc.language.iso | other | ru_RU |
| dc.publisher | Publishing House of the KarSU named after E.A.Buketov | ru_RU |
| dc.relation.ispartofseries | Eurasian Physical Technical Journal;Vol.10, № 1(19) | |
| dc.subject | ab initio calculations | ru_RU |
| dc.subject | ZnO surface | ru_RU |
| dc.subject | surface energy | ru_RU |
| dc.title | Relaxation mechanism of nonpolar (1100) and (1120) surfaces of zinc oxide: ab initio calculations | ru_RU |
| dc.type | Article | ru_RU |