Structural and electronic properties of cubic SrHfO3 surface: First-principles calculations

被引：24

作者：

Liu, Qi-Jun ^{[1
]}

Liu, Zheng-Tang ^{[1
]}

Chen, Ji-Chao ^{[1
]}

Feng, Li-Ping ^{[1
]}

Tian, Hao ^{[1
]}

Zeng, Wei ^{[2
]}

机构：

[1] NW Polytech Univ, State Key Lab Solidificat Proc, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China

[2] Chengdu Univ Tradit Chinese Med, Med Tech Coll, Chengdu 610041, Sichuan, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2012年 / 258卷 / 08期

基金：

中国国家自然科学基金;

关键词：

Density-functional theory; Surface energy; Work function; SrHfO3; OPTICAL-PROPERTIES; AB-INITIO; SRZRO3; SRTIO3; SIMULATION; STABILITY; ENERGIES; PHASES; BAZRO3;

D O I：

10.1016/j.apsusc.2011.11.097

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural, electronic and chemical bonding properties of the (0 0 1) surface of cubic SrHfO3 have been investigated with both SrO and HfO2 termination using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory. The relaxed structures of two slabs have been analyzed, which shows the interplanar distance of two slabs has the same changed trend. The electronic band structures and density of states of two slabs have been discussed, showing the reduced band gaps by comparison with those of bulk system. The chemical bonding between Sr and O between the surface layer and subsurface layer as well as Hf and O has been increased. The surface energy, work function and stability have been calculated, which indicates SrO-terminated slab is more stable. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3455 / 3461

页数：7

共 40 条

[1] Structural and electronic properties of cubic HfO2 surfaces [J].