Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

被引：16
|
作者：
Slassi, A. [1 ]
Hammi, M. [2 ]
El Rhazouani, O. [1 ]
机构：
[1] Univ Mohammed V Agdal, Fac Sci, LMPHE URAC 12, Rabat, Morocco
[2] Fac Sci Rabat, Dept Chem, Lab Mat Nanotechnol & Environm, BP 1014, Rabat, Morocco
来源：
JOURNAL OF ELECTRONIC MATERIALS | 2017年 / 46卷 / 07期
关键词：
Density functional theory; surface relaxation; surface energy; cubic perovskite; PEROVSKITE-TYPE BASNO3; BATIO3; 1ST-PRINCIPLES; SYSTEMS; OXIDES; CATIO3; SRTIO3;
D O I：
10.1007/s11664-017-5348-5
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The surface relaxations, surface energies and electronic structures of BaO- and SnO2-terminated BaSnO3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO3 (001) is slightly less than that of the SnO2-terminated BaSnO3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO2 termination.
引用
收藏
页码：4133 / 4139
页数：7
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