研究目的
Investigating the effects of surface termination and layer thickness on the electronic structures of LaNiO3 thin films on SrTiO3 substrate.
研究成果
The electronic structure of LaNiO3 thin films is highly sensitive to surface termination and layer thickness, with a metal–insulator transition observed as the film thickness is increased. The findings provide valuable insights into the design and application of LaNiO3 thin films in electronics.
研究不足
The study focuses on computational models and may not fully capture all experimental conditions or variations in material properties.
1：Experimental Design and Method Selection:
First-principles density-functional theory calculations were employed to investigate the electronic structures of LaNiO3 thin films on SrTiO3 substrate.
2：Sample Selection and Data Sources:
Computational models for 1-u.c.-thick NiO2- and
3：5-u.c.-thick LaO-terminated films were used. List of Experimental Equipment and Materials:
The study utilized the STATE-Senri code for calculations, with ultrasoft pseudopotential and generalized gradient approximation plus Hubbard U correction.
4：Experimental Procedures and Operational Workflow:
Structural optimizations were performed by fixing atoms in the bottom-most two layers to the bulk STO coordinates and relaxing all other atoms.
5：Data Analysis Methods:
The integration over the Brillouin zone was done using a 12 × 12 × 1 k-point mesh.
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