Journal
APPLIED SURFACE SCIENCE
Volume 258, Issue 8, Pages 3455-3461Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2011.11.097
Keywords
Density-functional theory; Surface energy; Work function; SrHfO3
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Funding
- National Natural Science Foundation of China [50902110]
- Ministry of Education of China
- Doctorate Foundation of Northwestern Polytechnical University [cx201005]
- 111 Project [B08040]
- State Key Laboratory of Solidification Processing (NWPU), China [58-TZ-2011]
- Northwestern Polytechnical University (NPU) [JC20110245]
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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.
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