Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

被引：10

作者：

Vassilyeva, Anna F. ^{[2
]}

Eglitis, Robert I. ^{[1
]}

Kotomin, Eugene A. ^{[1
]}

Dauletbekova, Alma K. ^{[2
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[2] LN Gumilyov Eurasian Natl Univ, Astana 010000, Kazakhstan

来源：

CENTRAL EUROPEAN JOURNAL OF PHYSICS | 2011年 / 9卷 / 02期

关键词：

MgF2; ab initio calculations; surfaces; atomic and electronic structure; CRYSTALS; ENERGY; BULK;

D O I：

10.2478/s11534-010-0101-1

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.

引用

页码：515 / 518

页数：4

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