Orthorhombic SrHfO3 (001) surfaces: Surface structure and electronic properties with first-principles calculations

被引：7
|
作者：
Liu, Qi-Jun [1 ]
Liu, Zheng-Tang [1 ]
Feng, Li-Ping [1 ]
Tian, Hao [1 ]
Zeng, Wei [2 ]
机构：
[1] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
[2] Chengdu Univ Tradit Chinese Med, Med Tech Coll, Chengdu 610041, Sichuan, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 989卷
基金：
中国国家自然科学基金;
关键词：
Density-functional theory; Surface energy; Work function; SrHfO3; THERMODYNAMIC PROPERTIES; PHASE-TRANSITIONS; LATTICE-DYNAMICS; FILMS; ENERGIES;
D O I：
10.1016/j.comptc.2012.03.004
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 surface properties of the (001) surface of orthorhombic 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 calculated results show the same changed trend of the interplanar distance of two slabs, the reduced band gaps of two slabs by comparison with those of bulk system, the weakened covalent surface in the HfO2-terminated slab and the weakened ionic surface in the SrO-terminated slab. The calculated surface energies indicate the cleavability of the orthorhombic (001) surface is harder than that of cubic (001) surface. The grand thermodynamic potential shows the SrO-terminated slab is more stable. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：59 / 64
页数：6
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