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
相关论文
共 50 条
  • [21] Ab initio study of La-doped BaSnO3 proton conductor
    Bevillon, Emile
    Geneste, Gregory
    Chesnaud, Anthony
    Wang, Yanzhong
    Dezanneau, Guilhem
    IONICS, 2008, 14 (04) : 293 - 301
  • [22] Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations
    Department of Physics, China Three Gorges University, Yichang
    443002, China
    不详
    454000, China
    不详
    554300, China
    Appl. Phys. Express, 4
  • [23] Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations
    Fan, Shuai-Wei
    Li, Wei-Bin
    Huang, Xiao-Ning
    Li, Zong-Bao
    Pan, Li-qing
    APPLIED PHYSICS EXPRESS, 2015, 8 (04)
  • [24] Ab initio study of metastable structures on a hydrogenated Si(001) surface
    Muramatsu, S
    Hirao, M
    JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS, 2002, 41 (2B): : L171 - L173
  • [25] Ab initio study of metastable structures on a hydrogenated Si(001) surface
    Dept. of Chemical System Engineering, School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
    Jpn J Appl Phys Part 2 Letter, 1600, 2 B (L171-L173):
  • [26] Ab initio calculations of MgF2 (001) and (011) surface structure
    Vassilyeva, A. F.
    Eglitis, R. I.
    Kotomin, E. A.
    Dauletbekova, A. K.
    PHYSICA B-CONDENSED MATTER, 2010, 405 (08) : 2125 - 2127
  • [27] The energetic and electronic properties of atomic hydrogen on MgO(001) surface: Tight-binding and ab initio calculations
    Suh, SH
    Min, WK
    Kim, WC
    Rho, SB
    Ahn, WS
    Ha, KR
    Lepadatu, C
    Chihaia, V
    KOREAN JOURNAL OF CHEMICAL ENGINEERING, 2001, 18 (04) : 512 - 517
  • [28] The energetic and electronic properties of atomic hydrogen on MgO(001) surface: Tight-binding and Ab initio calculations
    Soong-Hyuck Suh
    Woong-Ki Min
    Woo-Chul Kim
    Seung-Bak Rho
    Won-Sool Ahn
    Ki-Ryong Ha
    Costinel Lepadatu
    Viorel Chihaia
    Korean Journal of Chemical Engineering, 2001, 18 : 512 - 517
  • [29] Ab initio cluster calculations of hydrogenated GaAs(001) surfaces
    Fu, Q
    Li, L
    Hicks, RF
    PHYSICAL REVIEW B, 2000, 61 (16): : 11034 - 11040
  • [30] Ab initio calculations of surface phonons from a direct method with a filling slab approach:: MgO(001) and Li/MgO(001) surfaces
    Parlinski, Krzysztof
    PHYSICAL REVIEW B, 2006, 74 (18)
12345