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Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces
Abstract The epitaxial growth of perovskite-type oxides on silicon offers a wide range of technological applications. Experimentally, this has been achieved by taking advantage of the lattice matching between ATiO3 and AO, and between AO and Si (A = Ba, Sr). Here, we report ab initio pseudopotential density functional calculations on the structural and electronic properties of the perovskite/alkaline-earth metal-oxide interfaces. A full relaxation of the coordinates was allowed and the subsequent pattern of dipoles at the interface was found. The valence and conduction band offsets were analyzed using a macroscopic averaging technique, and the potential barrier across the interface was obtained.
Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces
Abstract The epitaxial growth of perovskite-type oxides on silicon offers a wide range of technological applications. Experimentally, this has been achieved by taking advantage of the lattice matching between ATiO3 and AO, and between AO and Si (A = Ba, Sr). Here, we report ab initio pseudopotential density functional calculations on the structural and electronic properties of the perovskite/alkaline-earth metal-oxide interfaces. A full relaxation of the coordinates was allowed and the subsequent pattern of dipoles at the interface was found. The valence and conduction band offsets were analyzed using a macroscopic averaging technique, and the potential barrier across the interface was obtained.
Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces
Junquera, J. (author) / Ordejón, P. (author)
2002-01-01
11 pages
Article/Chapter (Book)
Electronic Resource
English
Perovskite Oxide , Band Alignment , Interface Dipole , Pseudopotential Calculation , Conduction Band Offset Physics , Physics, general , Electronics and Microelectronics, Instrumentation , Surfaces and Interfaces, Thin Films , Characterization and Evaluation of Materials , Physical Chemistry , Condensed Matter Physics
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