Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001)

科研費報告書収録論文(課題番号:09355030・基盤研究(A)(2)・H9～H11/研究代表者:宮本, 明/次世代エレクトロニクス材料としての酸化物人口超格子の原子レベル設計と開発

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics

科研費報告書収録論文(課題番号:09355030・基盤研究(A)(2)・H9～H11/研究代表者:宮本, 明/次世代エレクトロニクス材料としての酸化物人口超格子の原子レベル設計と開発

Layer-by-layer homoepitaxial growth process of MgO(001)as investigated by molecular dynamics, density functional theory,and computer graphics

科研費報告書収録論文(課題番号:09355030・基盤研究(A)(2)・H9～H11/研究代表者:宮本, 明/次世代エレクトロニクス材料としての酸化物人口超格子の原子レベル設計と開発

Dangling bond defects at Si-SiO2 interfaces : atomic structure of the Pb1 center

Using a first-principles approach, we characterize dangling bond defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structures. Interface models, in which defect Si atoms remain close to crystalline sites of the substrate upon relaxation, successfully describe Pb and Pb0 defects at (111) and (100) interfaces, respectively. On the basis of calculated hyperfine parameters, we discard models of the Pb1 defect containing a first neighbor shell with an O atom or a strained bond. A novel model consisting of an asymmetrically oxidized dimer yields hyperfine parameters in excellent agreement with experiment and is proposed as the structure of the Pb1 center